4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 387326
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1cc(n2cnnc2)ncc1
• Canonical SMILES: Cc1nn(c(n1)c1ccnc(c1)n1cnnc1)C1CCCCC1
• InChI: InChI=1S/C16H19N7/c1-12-20-16(23(21-12)14-5-3-2-4-6-14)13-7-8-17-15(9-13)22-10-18-19-11-22/h7-11,14H,2-6H2,1H3
• InChIKey: GDXWZFOAQVWVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-(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): 1.9145726
• LogD (pH = 7.4): 1.9154276
• Log P: 1.9154384
• 摩尔折射率: 121.1969 cm^3
• 极化性: 33.167168 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3