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编号: 363661
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: N-{[7-(3-phenylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[7-(3-phenylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.010137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4322954
• LogD (pH = 7.4): 0.27580544
• Log P: 1.5970567
• 摩尔折射率: 119.0008 cm^3
• 极化性: 44.519844 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7