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

• ChemBase编号: 713467
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1(nc(nc1CCc1cn(nc1)C)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: Cn1ncc(c1)CCc1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C20H22N6/c1-14(2)20-23-18(10-9-15-12-22-25(3)13-15)26(24-20)17-8-4-6-16-7-5-11-21-19(16)17/h4-8,11-14H,9-10H2,1-3H3
• InChIKey: UYMFGQKOSRHHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-isopropyl-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-isopropyl-5-[2-(1-methyl-1H-pyrazol-4-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): 3.9510326
• LogD (pH = 7.4): 3.9536328
• Log P: 3.953666
• 摩尔折射率: 114.0079 cm^3
• 极化性: 40.3046 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: 2.94
• LOG S: -4.24
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5