N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 839977
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-5-23-16-7-6-13(8-15(16)18)12(4)20-17(22)14-9-19-21(10-14)11(2)3/h6-12H,5H2,1-4H3,(H,20,22)
• InChIKey: FYPPGOIWAQNXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.73168
• LogD (pH = 7.4): 2.7316916
• Log P: 2.731692
• 摩尔折射率: 98.5635 cm^3
• 极化性: 32.7411 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.99
• LOG S: -4.08
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6