3-(2-hydroxyphenyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 743753
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H19N5O2/c1-14-22-10-11-26(14)16-8-6-15(7-9-16)13-23-21(28)19-12-18(24-25-19)17-4-2-3-5-20(17)27/h2-12,27H,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: XTENBCAWOHSKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.819603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6595556
• LogD (pH = 7.4): 2.4614727
• Log P: 2.61196
• 摩尔折射率: 117.3448 cm^3
• 极化性: 41.822906 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.54
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5