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

• ChemBase编号: 850464
• 分子式: C17H16F2N4O2
• 平均质量: 346.3313464
• 单一同位素质量: 346.12413221
• SMILES: c1(c2cc(no2)C(=O)NCCc2cc(cc(c2)F)F)c(n(nc1)C)C
• Canonical SMILES: Fc1cc(CCNC(=O)c2noc(c2)c2cnn(c2C)C)cc(c1)F
• InChI: InChI=1S/C17H16F2N4O2/c1-10-14(9-21-23(10)2)16-8-15(22-25-16)17(24)20-4-3-11-5-12(18)7-13(19)6-11/h5-9H,3-4H2,1-2H3,(H,20,24)
• InChIKey: JOICOOROKZBCBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2910564
• LogD (pH = 7.4): 2.291141
• Log P: 2.291144
• 摩尔折射率: 99.9703 cm^3
• 极化性: 33.14106 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: 1.39
• LOG S: -2.91
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5