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

• ChemBase编号: 712278
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O/c1-3-21-9-8-13(19-21)14(22)20(2)10-11-6-4-5-7-12(11)15(16,17)18/h4-9H,3,10H2,1-2H3
• InChIKey: QVSJUIFTFTXWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.044077
• LogD (pH = 7.4): 3.044078
• Log P: 3.044078
• 摩尔折射率: 88.7961 cm^3
• 极化性: 27.981775 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4