8-{3-cyclopropyl-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 854867
• 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(n1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1C(c1nc(nn1c1cccc2c1nccc2)C1CC1)C
• InChI: InChI=1S/C20H20N6/c1-13(25-12-11-21-14(25)2)20-23-19(16-8-9-16)24-26(20)17-7-3-5-15-6-4-10-22-18(15)17/h3-7,10-13,16H,8-9H2,1-2H3
• InChIKey: YGEMJWUOSFWQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-cyclopropyl-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-cyclopropyl-5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-cyclopropyl-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 2.3209062
• LogD (pH = 7.4): 3.1919746
• Log P: 3.4105315
• 摩尔折射率: 100.2644 cm^3
• 极化性: 39.653976 Å^3
• 极化表面积: 61.42 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: 2.54
• LOG S: -3.88
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4