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

• ChemBase编号: 510662
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CCn2c(CC1)nnc2CCNC(=O)c1cccnc1
• InChI: InChI=1S/C23H28N6O/c1-18(19-6-3-2-4-7-19)17-28-13-10-22-27-26-21(29(22)15-14-28)9-12-25-23(30)20-8-5-11-24-16-20/h2-8,11,16,18H,9-10,12-15,17H2,1H3,(H,25,30)
• InChIKey: VCYQNJBIOIHSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.07320104
• Log P: 1.4674546
• 摩尔折射率: 119.0222 cm^3
• 极化性: 44.520733 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
• Acid pKa: 13.841571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7025855

Provided by Chembridge

• Log P: 1.02
• LOG S: -4.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1