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

• ChemBase编号: 654317
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)C(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(n1)C(n1nc(cc1C)C)C)c1cccc2c1nccc2
• InChI: InChI=1S/C19H20N6/c1-12-11-13(2)24(22-12)14(3)19-21-15(4)23-25(19)17-9-5-7-16-8-6-10-20-18(16)17/h5-11,14H,1-4H3
• InChIKey: BKJOHICZTPTBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-methyl-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-methyl-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): 3.1029005
• LogD (pH = 7.4): 3.1075902
• Log P: 3.1076503
• 摩尔折射率: 109.2176 cm^3
• 极化性: 38.455776 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.88
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3