4-chloro-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 535910
• 分子式: C13H10ClF4N3O
• 平均质量: 335.6846128
• 单一同位素质量: 335.04485252
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCc1ccc(cc1F)C(F)(F)F)Cl
• InChI: InChI=1S/C13H10ClF4N3O/c1-21-6-9(14)11(20-21)12(22)19-5-7-2-3-8(4-10(7)15)13(16,17)18/h2-4,6H,5H2,1H3,(H,19,22)
• InChIKey: LZMMVHHLNKXKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.68
• LOG S: -3.08
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 84.172 cm^3
• 极化性: 26.254816 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.275935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2103398
• LogD (pH = 7.4): 3.2102895
• Log P: 3.2103407