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

• ChemBase编号: 346845
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1[nH]nc(c1C)CC)C
• InChI: InChI=1S/C17H22FN3O2/c1-5-14-10(3)16(21-20-14)17(22)19-11(4)12-7-8-15(23-6-2)13(18)9-12/h7-9,11H,5-6H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: GYMUKYYLXKXJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.787348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.099845
• LogD (pH = 7.4): 3.0999427
• Log P: 3.0999615
• 摩尔折射率: 88.3172 cm^3
• 极化性: 32.66881 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.76
• LOG S: -3.89
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6