3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 357541
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c2c(c3c(n4cnnc4)ncc(c3)C)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C20H20N6/c1-13-5-6-17(19(8-13)26-16(4)9-15(3)24-26)18-7-14(2)10-21-20(18)25-11-22-23-12-25/h5-12H,1-4H3
• InChIKey: KDPWZLKJKQTNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2294533
• LogD (pH = 7.4): 3.2433817
• Log P: 3.243562
• 摩尔折射率: 115.7007 cm^3
• 极化性: 40.0793 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: 3.73
• LOG S: -4.9
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3