2-ethyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 851665
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(nc(o1)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1oc(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-5-15-12(3)18(23(22-15)14-10-8-7-9-11-14)21-19(24)17-13(4)20-16(6-2)25-17/h7-11H,5-6H2,1-4H3,(H,21,24)
• InChIKey: UASDADBPGOGWRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.595736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4022593
• LogD (pH = 7.4): 3.4024024
• Log P: 3.4024308
• 摩尔折射率: 97.7121 cm^3
• 极化性: 36.741478 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.69
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5