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

• ChemBase编号: 495284
• 分子式: C14H13ClFN5
• 平均质量: 305.7379232
• 单一同位素质量: 305.08435134
• SMILES: n1(c(nc(n1)C)CCn1ncc(c1)Cl)c1c(F)cccc1
• Canonical SMILES: Clc1cnn(c1)CCc1nc(nn1c1ccccc1F)C
• InChI: InChI=1S/C14H13ClFN5/c1-10-18-14(6-7-20-9-11(15)8-17-20)21(19-10)13-5-3-2-4-12(13)16/h2-5,8-9H,6-7H2,1H3
• InChIKey: NYUIJBZMXOKDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(4-chloropyrazol-1-yl)ethyl]-1-(2-fluorophenyl)-3-methyl-1,2,4-triazole
• 别名: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-fluorophenyl)-3-methyl-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): 2.9734125
• LogD (pH = 7.4): 2.9736223
• Log P: 2.973625
• 摩尔折射率: 90.7818 cm^3
• 极化性: 29.823252 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: 3.04
• LOG S: -4.02
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4