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

• ChemBase编号: 462991
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)C)C)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: Cc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2cccnc2)C)cc(c1)C
• InChI: InChI=1S/C23H28N6O/c1-16-11-17(2)13-19(12-16)15-28-8-6-21-26-27-22(29(21)10-9-28)18(3)25-23(30)20-5-4-7-24-14-20/h4-5,7,11-14,18H,6,8-10,15H2,1-3H3,(H,25,30)
• InChIKey: DFSLNOJSSUOOQQ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 13.791164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28169236
• LogD (pH = 7.4): 1.4854442
• Log P: 2.1724148
• 摩尔折射率: 119.6725 cm^3
• 极化性: 44.440056 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5