N-cyclopropyl-3-(2-methylpropyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 829687
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15(2)10-17-11-20(27-23-17)21(26)24(18-8-9-18)13-16-12-22-25(14-16)19-6-4-3-5-7-19/h3-7,11-12,14-15,18H,8-10,13H2,1-2H3
• InChIKey: VIUBNZHNHKPUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-methylpropyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-3-(2-methylpropyl)-N-[(1-phenylpyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-cyclopropyl-3-isobutyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3951027
• LogD (pH = 7.4): 3.3951342
• Log P: 3.3951347
• 摩尔折射率: 104.8028 cm^3
• 极化性: 39.74276 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7