2-(3,5-dimethyl-1H-pyrazol-1-yl)-8-(4H-1,2,4-triazol-4-yl)quinoline

• ChemBase编号: 849785
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: n1(nc(cc1C)C)c1nc2c(n3cnnc3)cccc2cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc2c(n1)c(ccc2)n1cnnc1
• InChI: InChI=1S/C16H14N6/c1-11-8-12(2)22(20-11)15-7-6-13-4-3-5-14(16(13)19-15)21-9-17-18-10-21/h3-10H,1-2H3
• InChIKey: SZKNXYOYSNATJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-8-(4H-1,2,4-triazol-4-yl)quinoline
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-8-(1,2,4-triazol-4-yl)quinoline
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-8-(4H-1,2,4-triazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9438349
• LogD (pH = 7.4): 1.9448084
• Log P: 1.9448209
• 摩尔折射率: 96.5603 cm^3
• 极化性: 33.098003 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.91
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2