4-chloro-1-methyl-N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 643257
• 分子式: C12H14ClF3N4O2
• 平均质量: 338.7133696
• 单一同位素质量: 338.07573805
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C12H14ClF3N4O2/c1-20-8(7(13)9(19-20)12(14,15)16)11(22)18-6-4-2-3-5-17-10(6)21/h6H,2-5H2,1H3,(H,17,21)(H,18,22)
• InChIKey: RMRGWVDGCCHEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-(2-oxoazepan-3-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.478031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2202055
• LogD (pH = 7.4): 1.2201738
• Log P: 1.220206
• 摩尔折射率: 83.9113 cm^3
• 极化性: 26.757187 Å^3
• 极化表面积: 76.02 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: 2
• Log P: -0.24
• LOG S: -2.77
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3