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

• ChemBase编号: 654856
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1n(c(c(c1C)CCNC(=O)c1noc(c1)c1ccccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-4-23-14(3)16(13(2)21-23)10-11-20-19(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: FPMYEAYHRMDFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.746593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4915826
• LogD (pH = 7.4): 2.493887
• Log P: 2.4939182
• 摩尔折射率: 108.8776 cm^3
• 极化性: 37.31697 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: 2.04
• LOG S: -3.41
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6