2-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 682714
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c1(nc(nn1c1cc(c(cc1)C)C)C1CC1)c1nc(n2cnnc2)ccc1
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1c1cccc(n1)n1cnnc1)C1CC1
• InChI: InChI=1S/C20H19N7/c1-13-6-9-16(10-14(13)2)27-20(24-19(25-27)15-7-8-15)17-4-3-5-18(23-17)26-11-21-22-12-26/h3-6,9-12,15H,7-8H2,1-2H3
• InChIKey: HBXNJBGYCGFHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9723356
• LogD (pH = 7.4): 3.9724357
• Log P: 3.972437
• 摩尔折射率: 126.7506 cm^3
• 极化性: 39.68561 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4