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

• ChemBase编号: 532481
• 分子式: C14H13Cl2N5
• 平均质量: 322.19252
• 单一同位素质量: 321.0548008
• SMILES: c1(c2n(ncn2)Cc2cc(Cl)ccc2)nn(c(c1Cl)C)C
• Canonical SMILES: Clc1cccc(c1)Cn1ncnc1c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C14H13Cl2N5/c1-9-12(16)13(19-20(9)2)14-17-8-18-21(14)7-10-4-3-5-11(15)6-10/h3-6,8H,7H2,1-2H3
• InChIKey: XOHMKZYSCUWZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-1-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1-[(3-chlorophenyl)methyl]-1,2,4-triazole
• 别名: 1-(3-chlorobenzyl)-5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-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): 3.685184
• LogD (pH = 7.4): 3.6851907
• Log P: 3.6851907
• 摩尔折射率: 117.1404 cm^3
• 极化性: 32.029503 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.84
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3