N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 734543
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H24FN3O2/c1-6-24-17-8-7-13(9-14(17)19)12(4)20-18(23)16-10-15(11(2)3)21-22(16)5/h7-12H,6H2,1-5H3,(H,20,23)
• InChIKey: KVRPBIUWASFNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.506419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2531264
• LogD (pH = 7.4): 3.2532015
• Log P: 3.2532024
• 摩尔折射率: 103.0665 cm^3
• 极化性: 34.49828 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: 2.83
• LOG S: -4.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6