2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoline

• ChemBase编号: 660549
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C24H23N5O/c30-24(21-12-11-19-8-4-5-9-20(19)25-21)28-15-14-23-27-26-22(29(23)17-16-28)13-10-18-6-2-1-3-7-18/h1-9,11-12H,10,13-17H2
• InChIKey: RNISIAVWCHRJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoline
• IUPAC传统名: 2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoline
• 别名: 3-(2-phenylethyl)-7-(quinolin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2240627
• LogD (pH = 7.4): 3.2245915
• Log P: 3.2245982
• 摩尔折射率: 116.9804 cm^3
• 极化性: 45.08333 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.91
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4