N-(1-{7-[(2,5-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: 465733
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)C)C)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C)C
• InChI: InChI=1S/C23H28N6O/c1-16-6-7-17(2)20(13-16)15-28-10-8-21-26-27-22(29(21)12-11-28)18(3)25-23(30)19-5-4-9-24-14-19/h4-7,9,13-14,18H,8,10-12,15H2,1-3H3,(H,25,30)
• InChIKey: AMUWAVNCUGJBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,5-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-[(2,5-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-(2,5-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): -0.29288003
• LogD (pH = 7.4): 1.4756329
• Log P: 2.1724148
• 摩尔折射率: 119.6725 cm^3
• 极化性: 44.439938 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: 1.78
• LOG S: -4.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5