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

• ChemBase编号: 704277
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n12c(nnc1CCN(Cc1c3ncccc3ccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H26N6O/c32-24(16-19-6-2-1-3-7-19)27-17-23-29-28-22-11-13-30(14-15-31(22)23)18-21-9-4-8-20-10-5-12-26-25(20)21/h1-10,12H,11,13-18H2,(H,27,32)
• InChIKey: VTPVCWLOPHFOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{[7-(quinolin-8-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: 2-phenyl-N-{[7-(quinolin-8-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: 2-phenyl-N-{[7-(8-quinolinylmethyl)-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: 13.3707905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44034535
• LogD (pH = 7.4): 1.3112373
• Log P: 1.9323003
• 摩尔折射率: 125.2258 cm^3
• 极化性: 48.65677 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: 1.06
• LOG S: -4.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6