4-(4-ethoxy-3-methylphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-oxobutanamide

• ChemBase编号: 436759
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1[nH]c(cc1C)CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-4-24-17-7-5-14(9-12(17)2)16(22)6-8-18(23)19-11-15-10-13(3)20-21-15/h5,7,9-10H,4,6,8,11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: NNRWQBVWKKUARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.359761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5638947
• LogD (pH = 7.4): 1.5650611
• Log P: 1.565076
• 摩尔折射率: 93.095 cm^3
• 极化性: 35.091213 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8