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

• ChemBase ID: 363661
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: n12c(nnc1CCN(CC2)CCC(c1ccccc1)C)CNC(=O)c1ccncc1
• Canonical SMILES: CC(c1ccccc1)CCN1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H28N6O/c1-18(19-5-3-2-4-6-19)9-13-28-14-10-21-26-27-22(29(21)16-15-28)17-25-23(30)20-7-11-24-12-8-20/h2-8,11-12,18H,9-10,13-17H2,1H3,(H,25,30)
• InChIKey: ULIGTTFJDBDIRG-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}pyridine-4-carboxamide
• IUPAC Traditional name: N-{[7-(3-phenylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: N-{[7-(3-phenylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4322954
• LogD (pH = 7.4): 0.27580544
• Log P: 1.5970567
• Molar Refractivity: 119.0008 cm^3
• Polarizability: 44.519844 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -4.48
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7