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3-fluoro-N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
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ChemBase ID:
470723
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Molecular Formular:
C24H28FN5O4
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Molecular Mass:
469.5086232
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Monoisotopic Mass:
469.21253262
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)CNC(=O)c1cc(F)ccc1
Canonical SMILES:
COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F)OC
InChI:
InChI=1S/C24H28FN5O4/c1-32-19-13-21(34-3)20(33-2)12-17(19)15-29-8-7-22-27-28-23(30(22)10-9-29)14-26-24(31)16-5-4-6-18(25)11-16/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,26,31)
InChIKey:
UGEXNLLGGPDWLJ-UHFFFAOYSA-N
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Cite this record
CBID:470723 http://www.chembase.cn/molecule-470723.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-fluoro-N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
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IUPAC Traditional name
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3-fluoro-N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
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Synonyms
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3-fluoro-N-{[7-(2,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
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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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14.168791
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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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LogD (pH = 5.5)
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-0.2084583
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LogD (pH = 7.4)
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1.2632827
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Log P
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1.4641684
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Molar Refractivity
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126.8591 cm3
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Polarizability
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47.250515 Å3
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Polar Surface Area
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90.74 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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1.27
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LOG S
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-4.29
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Polar Surface Area
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90.74 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