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

• ChemBase编号: 587249
• 分子式: C15H16ClN5
• 平均质量: 301.77404
• 单一同位素质量: 301.10942322
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H16ClN5/c1-10-14(11(2)19-18-10)7-8-15-20-17-9-21(15)13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)
• InChIKey: KGAHKHAASZMEQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4129074
• LogD (pH = 7.4): 2.4170392
• Log P: 2.417092
• 摩尔折射率: 96.2196 cm^3
• 极化性: 31.841284 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.89
• LOG S: -3.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4