N-ethyl-1-methyl-3-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 407338
• 分子式: C12H18F3N3O
• 平均质量: 277.2860296
• 单一同位素质量: 277.14019687
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)C(C)C)CC(F)(F)F
• InChI: InChI=1S/C12H18F3N3O/c1-5-18(7-12(13,14)15)11(19)10-6-9(8(2)3)16-17(10)4/h6,8H,5,7H2,1-4H3
• InChIKey: LPYHZZNTSNRMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-3-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-isopropyl-2-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• 别名: N-ethyl-3-isopropyl-1-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3058228
• LogD (pH = 7.4): 2.305895
• Log P: 2.3058958
• 摩尔折射率: 77.7023 cm^3
• 极化性: 23.959856 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5