1-ethyl-3,5-dimethyl-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 355346
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1noc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-23-14(4)18(13(3)21-23)19(24)20-11-16-10-17(25-22-16)15-8-6-12(2)7-9-15/h6-10H,5,11H2,1-4H3,(H,20,24)
• InChIKey: DWZZYRDSBODQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.413839
• LogD (pH = 7.4): 2.414294
• Log P: 2.4143
• 摩尔折射率: 109.0136 cm^3
• 极化性: 37.232674 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: 3.0
• LOG S: -4.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5