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

• ChemBase编号: 786778
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1ncoc1C)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C14H17F3N4O2/c1-8(5-18-13(22)12-10(3)23-7-19-12)6-21-11(14(15,16)17)4-9(2)20-21/h4,7-8H,5-6H2,1-3H3,(H,18,22)
• InChIKey: HEOZRRTZJKKLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2725964
• LogD (pH = 7.4): 1.2729447
• Log P: 1.2729492
• 摩尔折射率: 88.2371 cm^3
• 极化性: 27.803566 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: 1.48
• LOG S: -2.87
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6