3-cyclohexyl-4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole

• ChemBase编号: 722864
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)C1CCCCC1
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C1CCCCC1)C
• InChI: InChI=1S/C13H19N5/c1-10-8-12(17(2)16-10)18-9-14-15-13(18)11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: HZLKTBMCPAZHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6516234
• LogD (pH = 7.4): 1.6609269
• Log P: 1.6610469
• 摩尔折射率: 92.6137 cm^3
• 极化性: 26.42866 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.74
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2