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

• ChemBase编号: 429110
• 分子式: C14H13ClFN5
• 平均质量: 305.7379232
• 单一同位素质量: 305.08435134
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)c1n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1c1nc(nn1c1cccc(c1)F)C)Cl
• InChI: InChI=1S/C14H13ClFN5/c1-3-20-13(12(15)8-17-20)14-18-9(2)19-21(14)11-6-4-5-10(16)7-11/h4-8H,3H2,1-2H3
• InChIKey: UJSSWSLJYWULCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-ethyl-1H-pyrazol-5-yl)-1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-2-ethylpyrazol-3-yl)-1-(3-fluorophenyl)-3-methyl-1,2,4-triazole
• 别名: 5-(4-chloro-1-ethyl-1H-pyrazol-5-yl)-1-(3-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): 3.1673622
• LogD (pH = 7.4): 3.167372
• Log P: 3.167372
• 摩尔折射率: 101.8705 cm^3
• 极化性: 30.560701 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.89
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3