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

• ChemBase编号: 443709
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: n12c(nnc1CCN(Cc1c3ncccc3ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H24N6O/c31-24(19-6-2-1-3-7-19)26-16-22-28-27-21-11-13-29(14-15-30(21)22)17-20-9-4-8-18-10-5-12-25-23(18)20/h1-10,12H,11,13-17H2,(H,26,31)
• InChIKey: MVBWYLOEGAQFHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42050982
• LogD (pH = 7.4): 1.3310733
• Log P: 1.952135
• 摩尔折射率: 121.1744 cm^3
• 极化性: 46.591457 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: 1.17
• LOG S: -4.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5