N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

• ChemBase编号: 381152
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C23H28N6O/c1-18(30)24-16-23-26-25-22-12-13-28(14-15-29(22)23)17-19-8-10-21(11-9-19)27(2)20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3,(H,24,30)
• InChIKey: DLIPQISZMXGLQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.532554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91558486
• LogD (pH = 7.4): 0.8539594
• Log P: 1.6039077
• 摩尔折射率: 119.9655 cm^3
• 极化性: 45.004425 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.82
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6