1-methyl-N-[(4-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 850235
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)CNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O/c1-8-3-4-17-9(5-8)7-18-12(21)10-6-11(13(14,15)16)19-20(10)2/h3-6H,7H2,1-2H3,(H,18,21)
• InChIKey: VUGPKYNKNBUQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.880118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6671736
• LogD (pH = 7.4): 1.7594908
• Log P: 1.7608161
• 摩尔折射率: 81.3904 cm^3
• 极化性: 25.295408 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: 1.12
• LOG S: -1.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4