4-(4-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide

• ChemBase编号: 413261
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(c(cn1)C(NC(=O)CCC(=O)c1ccc(cc1)OC)C)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C22H24N4O3/c1-15(19-14-24-26(16(19)2)21-6-4-5-13-23-21)25-22(28)12-11-20(27)17-7-9-18(29-3)10-8-17/h4-10,13-15H,11-12H2,1-3H3,(H,25,28)
• InChIKey: NCCQYUYAEYIIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-4-oxobutanamide
• 别名: 4-(4-methoxyphenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.6890955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4179044
• LogD (pH = 7.4): 2.4180298
• Log P: 2.4180315
• 摩尔折射率: 111.2356 cm^3
• 极化性: 42.023075 Å^3
• 极化表面积: 86.11 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.64
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7