4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 406454
• 分子式: C11H11ClF3N5O
• 平均质量: 321.6861496
• 单一同位素质量: 321.06042234
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)Cc1ncc[nH]1
• InChI: InChI=1S/C11H11ClF3N5O/c1-19(5-6-16-3-4-17-6)10(21)8-7(12)9(11(13,14)15)18-20(8)2/h3-4H,5H2,1-2H3,(H,16,17)
• InChIKey: DVGNDPNFNWAUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53577155
• LogD (pH = 7.4): 1.1413054
• Log P: 1.1660124
• 摩尔折射率: 81.0116 cm^3
• 极化性: 25.270815 Å^3
• 极化表面积: 66.81 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: 0.79
• LOG S: -2.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3