1-ethyl-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 649472
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-24-18(11-16(22-24)13(2)3)20(25)21-12-14-10-17(23-27-14)15-8-6-7-9-19(15)26-4/h6-11,13H,5,12H2,1-4H3,(H,21,25)
• InChIKey: CAYOLJOEULXGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[3-(2-methoxyphenyl)-5-isoxazolyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.072369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0114763
• LogD (pH = 7.4): 3.0115466
• Log P: 3.0115476
• 摩尔折射率: 114.515 cm^3
• 极化性: 39.91222 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7