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

• ChemBase编号: 558911
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2c(C)cccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)9-17-10-19(26-22-17)20(25)23(4)12-16-11-21-24(13-16)18-8-6-5-7-15(18)3/h5-8,10-11,13-14H,9,12H2,1-4H3
• InChIKey: VUYSOQFGSWWZHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4429595
• LogD (pH = 7.4): 3.4429913
• Log P: 3.4429915
• 摩尔折射率: 102.6328 cm^3
• 极化性: 38.55178 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.1
• LOG S: -3.56
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6