N-{[7-(3-phenylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase ID: 451876
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n12c(nnc1CCN(CC2)CCC(c1ccccc1)C)CNC(=O)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)CCN1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-19(20-8-4-2-5-9-20)12-14-28-15-13-22-26-27-23(29(22)17-16-28)18-25-24(30)21-10-6-3-7-11-21/h2-11,19H,12-18H2,1H3,(H,25,30)
• InChIKey: SZJGTLXWRPVEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3-phenylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[7-(3-phenylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: N-{[7-(3-phenylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.84067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21155979
• LogD (pH = 7.4): 1.4935166
• Log P: 2.8147292
• Molar Refractivity: 121.1577 cm^3
• Polarizability: 45.420403 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -5.19
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7