1-methyl-3-(propan-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 650700
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C14H16F3N3O2/c1-8(2)9-7-10(20(3)19-9)13(21)18-12(14(15,16)17)11-5-4-6-22-11/h4-8,12H,1-3H3,(H,18,21)
• InChIKey: FMBLBERZNYFEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5695765
• LogD (pH = 7.4): 2.5507696
• Log P: 2.5698986
• 摩尔折射率: 84.7307 cm^3
• 极化性: 26.790949 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.6
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5