3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 860512
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1n(c(c(c1C)CCNC(=O)CCc1c(onc1C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C17H26N4O2/c1-6-21-13(4)15(11(2)19-21)9-10-18-17(22)8-7-16-12(3)20-23-14(16)5/h6-10H2,1-5H3,(H,18,22)
• InChIKey: CNYXOGMKFNQFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.269684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2941175
• LogD (pH = 7.4): 1.2964767
• Log P: 1.2965069
• 摩尔折射率: 102.6295 cm^3
• 极化性: 33.79758 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.74
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7