1-(4-chlorophenyl)-3-methyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 525866
• 分子式: C15H16ClN5
• 平均质量: 301.77404
• 单一同位素质量: 301.10942322
• SMILES: n1(c(nc(n1)C)CCc1cn(nc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H16ClN5/c1-11-18-15(8-3-12-9-17-20(2)10-12)21(19-11)14-6-4-13(16)5-7-14/h4-7,9-10H,3,8H2,1-2H3
• InChIKey: NIEOAZHWDMCEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-methyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-methyl-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(4-chlorophenyl)-3-methyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-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): 3.1775913
• LogD (pH = 7.4): 3.1780016
• Log P: 3.178007
• 摩尔折射率: 95.69 cm^3
• 极化性: 31.829014 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.79
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4