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

• ChemBase编号: 459228
• 分子式: C14H14ClN5
• 平均质量: 287.74746
• 单一同位素质量: 287.09377315
• SMILES: c1(n(cnn1)c1ccc(cc1)Cl)Cc1c([nH]nc1C)C
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H14ClN5/c1-9-13(10(2)18-17-9)7-14-19-16-8-20(14)12-5-3-11(15)4-6-12/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: VVFLZOLYEZXPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.969034
• LogD (pH = 7.4): 1.9724792
• Log P: 1.9725233
• 摩尔折射率: 91.6186 cm^3
• 极化性: 30.07728 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