N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 336835
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)9-14-10-18(24(3)22-14)20(25)21-12-15-11-17(23-27-15)16-7-5-6-8-19(16)26-4/h5-8,10-11,13H,9,12H2,1-4H3,(H,21,25)
• InChIKey: VXCJAQYRZOBVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-{[3-(2-methoxyphenyl)-5-isoxazolyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.098762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8432539
• LogD (pH = 7.4): 2.84334
• Log P: 2.843341
• 摩尔折射率: 114.3415 cm^3
• 极化性: 39.912636 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7