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3,5-dimethyl-N-{3-methyl-1-[7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
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ChemBase ID:
460319
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Molecular Formular:
C25H31N5O2S
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Molecular Mass:
465.61094
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Monoisotopic Mass:
465.21984626
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(C(=O)c1sccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
Canonical SMILES:
CC(CC(c1nnc2n1CCN(CC2)C(=O)c1cccs1)NC(=O)c1cc(C)cc(c1)C)C
InChI:
InChI=1S/C25H31N5O2S/c1-16(2)12-20(26-24(31)19-14-17(3)13-18(4)15-19)23-28-27-22-7-8-29(9-10-30(22)23)25(32)21-6-5-11-33-21/h5-6,11,13-16,20H,7-10,12H2,1-4H3,(H,26,31)
InChIKey:
NMFSUTJLIJMFQR-UHFFFAOYSA-N
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Cite this record
CBID:460319 http://www.chembase.cn/molecule-460319.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,5-dimethyl-N-{3-methyl-1-[7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
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IUPAC Traditional name
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3,5-dimethyl-N-{3-methyl-1-[7-(thiophene-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
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Synonyms
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3,5-dimethyl-N-{3-methyl-1-[7-(2-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}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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15.04867
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.9136229
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LogD (pH = 7.4)
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3.9136739
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Log P
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3.9136744
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Molar Refractivity
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132.722 cm3
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Polarizability
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49.174133 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.81
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LOG S
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-7.15
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Polar Surface Area
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80.12 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