N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 520259
• 分子式: C17H19F4N3O
• 平均质量: 357.3458728
• 单一同位素质量: 357.14642512
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cccc(c1F)C(F)(F)F)C)C
• InChI: InChI=1S/C17H19F4N3O/c1-10(2)7-12-8-14(24(3)23-12)16(25)22-9-11-5-4-6-13(15(11)18)17(19,20)21/h4-6,8,10H,7,9H2,1-3H3,(H,22,25)
• InChIKey: HWDMZCWNNUBWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.296721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7038534
• LogD (pH = 7.4): 3.7039394
• Log P: 3.7039406
• 摩尔折射率: 97.9847 cm^3
• 极化性: 31.345657 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6