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

• ChemBase编号: 364711
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)C(CC)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CCC(N(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccccc1F)C
• InChI: InChI=1S/C16H17F4N3O/c1-3-10(2)23(9-11-6-4-5-7-12(11)17)15(24)13-8-14(22-21-13)16(18,19)20/h4-8,10H,3,9H2,1-2H3,(H,21,22)
• InChIKey: DQMWKYWIRCISGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(sec-butyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(sec-butyl)-N-(2-fluorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.330584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.921577
• LogD (pH = 7.4): 3.8752644
• Log P: 3.9222026
• 摩尔折射率: 82.6168 cm^3
• 极化性: 29.69048 Å^3
• 极化表面积: 48.99 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: 3.03
• LOG S: -4.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6