8-{3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 560113
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(nc(n1)C1CC1)c1c2ncccc2ccc1)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1cccc2c1nccc2)C1CC1)n1cccn1
• InChI: InChI=1S/C20H20N6/c1-2-16(25-13-5-12-22-25)20-23-19(15-9-10-15)24-26(20)17-8-3-6-14-7-4-11-21-18(14)17/h3-8,11-13,15-16H,2,9-10H2,1H3
• InChIKey: APNRJBYOUKLUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-cyclopropyl-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9563968
• LogD (pH = 7.4): 3.9587731
• Log P: 3.9588037
• 摩尔折射率: 111.3996 cm^3
• 极化性: 39.727432 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5