3-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 630499
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)c1c(onc1CC)C)C
• Canonical SMILES: CCc1noc(c1C(=O)NC(c1cnn(c1C)c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C20H24N4O3/c1-6-18-19(14(4)27-23-18)20(25)22-12(2)17-11-21-24(13(17)3)15-7-9-16(26-5)10-8-15/h7-12H,6H2,1-5H3,(H,22,25)
• InChIKey: MBFUXQVOBJZUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.32687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7122304
• LogD (pH = 7.4): 2.7123299
• Log P: 2.7123315
• 摩尔折射率: 104.8492 cm^3
• 极化性: 39.15394 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6