N-(2-{7-[(3,4-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: 464086
• 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(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H28N6O/c1-17-5-6-19(14-18(17)2)16-28-11-8-22-27-26-21(29(22)13-12-28)7-10-25-23(30)20-4-3-9-24-15-20/h3-6,9,14-15H,7-8,10-13,16H2,1-2H3,(H,25,30)
• InChIKey: YCLBVWIGXJGWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,4-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-(2-{7-[(3,4-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-{2-[7-(3,4-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: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65638167
• LogD (pH = 7.4): 1.1157472
• Log P: 1.8406633
• 摩尔折射率: 119.878 cm^3
• 极化性: 44.441154 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6