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

• ChemBase编号: 558290
• 分子式: C14H14ClN5
• 平均质量: 287.74746
• 单一同位素质量: 287.09377315
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1[nH]nc(c1Cc1nncn1c1ccccc1Cl)C
• InChI: InChI=1S/C14H14ClN5/c1-9-11(10(2)18-17-9)7-14-19-16-8-20(14)13-6-4-3-5-12(13)15/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: PPCRGDAPIPCTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-chlorophenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazole
• 别名: 4-(2-chlorophenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.435602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9690402
• LogD (pH = 7.4): 1.9724793
• Log P: 1.9725233
• 摩尔折射率: 91.6186 cm^3
• 极化性: 30.099897 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.97
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3