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

• ChemBase编号: 317279
• 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)c1cc(OC)ccc1)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H19N5O2/c1-28-17-7-4-6-15(11-17)18-12-19(25-24-18)21(27)23-13-16-5-2-3-8-20(16)26-10-9-22-14-26/h2-12,14H,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HSOFTLRZGOPNRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.356765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1598973
• LogD (pH = 7.4): 2.5977564
• Log P: 2.6347892
• 摩尔折射率: 117.3864 cm^3
• 极化性: 41.972157 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6