3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 616723
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C15H17F3N4O/c1-9(2)7-10-8-12(22-21-10)14(23)20-13(15(16,17)18)11-5-3-4-6-19-11/h3-6,8-9,13H,7H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SHINWDBDGUEJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.913076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5821345
• LogD (pH = 7.4): 2.5786579
• Log P: 2.5905662
• 摩尔折射率: 79.0949 cm^3
• 极化性: 28.98787 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6