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

• ChemBase编号: 474443
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccccc1C(F)(F)F)C)CC(C)C
• InChI: InChI=1S/C19H24F3N3O/c1-5-25-17(11-14(24-25)10-12(2)3)18(26)23-13(4)15-8-6-7-9-16(15)19(20,21)22/h6-9,11-13H,5,10H2,1-4H3,(H,23,26)
• InChIKey: DFLQBSQYHPJOGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440417
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3345404
• LogD (pH = 7.4): 4.3346205
• Log P: 4.334622
• 摩尔折射率: 106.9357 cm^3
• 极化性: 35.17908 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7