5-cyclopropyl-N,3-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 686832
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)n[nH]c1C1CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-10-14(15(22-21-10)12-6-7-12)16(24)23(2)9-11-4-3-5-13(8-11)17(18,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,22)
• InChIKey: MSXLQDSNYPEZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N,3-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-N,5-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}-2H-pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N,3-dimethyl-N-[3-(trifluoromethyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.855523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9319463
• LogD (pH = 7.4): 2.9324236
• Log P: 2.9324446
• 摩尔折射率: 86.1381 cm^3
• 极化性: 30.835623 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5