2-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 513561
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C18H19FN4O2/c1-4-16-21-12(2)17(25-16)18(24)22(3)10-13-9-20-23(11-13)15-7-5-14(19)6-8-15/h5-9,11H,4,10H2,1-3H3
• InChIKey: NOWDDRHBDSIKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.041063
• LogD (pH = 7.4): 2.0410945
• Log P: 2.041095
• 摩尔折射率: 92.3665 cm^3
• 极化性: 34.56533 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5