3-ethyl-4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 578218
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-3-12-10(2)14(22-21-12)15(23)20-9-8-11-6-4-5-7-13(11)24-16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QUCJELHFLCQLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.81955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0612025
• LogD (pH = 7.4): 4.061303
• Log P: 4.061321
• 摩尔折射率: 80.2955 cm^3
• 极化性: 30.490665 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7