4-chloro-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 696518
• 分子式: C12H10ClF3N4O
• 平均质量: 318.6822096
• 单一同位素质量: 318.0495233
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: Cn1cc(c(n1)C(=O)NC(C(F)(F)F)c1ccccn1)Cl
• InChI: InChI=1S/C12H10ClF3N4O/c1-20-6-7(13)9(19-20)11(21)18-10(12(14,15)16)8-4-2-3-5-17-8/h2-6,10H,1H3,(H,18,21)
• InChIKey: BBKAHVARXWEHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.956962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1987739
• LogD (pH = 7.4): 1.7625871
• Log P: 2.2206423
• 摩尔折射率: 80.4982 cm^3
• 极化性: 25.605507 Å^3
• 极化表面积: 59.81 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: 1.0
• LOG S: -1.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4