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N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,5-difluorobenzamide
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ChemBase ID:
340146
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Molecular Formular:
C23H23F2N5O3
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Molecular Mass:
455.4572264
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Monoisotopic Mass:
455.17689606
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
Canonical SMILES:
Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C)F
InChI:
InChI=1S/C23H23F2N5O3/c1-14(26-23(31)17-11-16(24)3-4-18(17)25)22-28-27-21-6-7-29(8-9-30(21)22)12-15-2-5-19-20(10-15)33-13-32-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,26,31)
InChIKey:
SKSFETBFEHHLPF-UHFFFAOYSA-N
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Cite this record
CBID:340146 http://www.chembase.cn/molecule-340146.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,5-difluorobenzamide
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IUPAC Traditional name
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N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,5-difluorobenzamide
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Synonyms
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N-{1-[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,5-difluorobenzamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.596991
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.04320267
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LogD (pH = 7.4)
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1.6962729
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Log P
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2.2718818
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Molar Refractivity
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117.9467 cm3
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Polarizability
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43.731194 Å3
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Polar Surface Area
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81.51 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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1.3
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LOG S
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-4.57
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Polar Surface Area
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81.51 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent