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

• ChemBase编号: 345939
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1noc(c1)c1ccccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-4-16-13(2)21-23(14(16)3)11-10-20-19(24)17-12-18(25-22-17)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3,(H,20,24)
• InChIKey: HEGUBJLFZBERMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.730282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8811533
• LogD (pH = 7.4): 2.8836532
• Log P: 2.8836868
• 摩尔折射率: 108.4926 cm^3
• 极化性: 37.32086 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6