1-ethyl-3-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694489
• 分子式: C12H18F3N3O
• 平均质量: 277.2860296
• 单一同位素质量: 277.14019687
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC(F)(F)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(F)(F)F)CC(C)C
• InChI: InChI=1S/C12H18F3N3O/c1-4-18-10(6-9(17-18)5-8(2)3)11(19)16-7-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,16,19)
• InChIKey: FGRVMRHCHCVNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.300719
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.27074
• LogD (pH = 7.4): 2.2708201
• Log P: 2.2708213
• 摩尔折射率: 77.3807 cm^3
• 极化性: 23.960033 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: 2.31
• LOG S: -3.19
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6