3-(2-hydroxyphenyl)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 658880
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H22N4O4/c1-12(2)20(27)23-17-10-13(29-3)8-9-15(17)22-21(28)18-11-16(24-25-18)14-6-4-5-7-19(14)26/h4-12,26H,1-3H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: NLNSBRXZLDUWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-(isobutyrylamino)-4-methoxyphenyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.656918
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.3420842
• LogD (pH = 7.4): 3.319254
• Log P: 3.3423874
• 摩尔折射率: 112.4291 cm^3
• 极化性: 42.391064 Å^3
• 极化表面积: 116.34 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: 5
• 质子供体: 4
• Log P: 2.69
• LOG S: -3.79
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 6