2-{5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

• ChemBase编号: 432092
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N)c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1n(cnc1c1ccccc1)CC(=O)N)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c1-28-16-8-9-18(26-11-5-10-24-26)17(12-16)21-20(15-6-3-2-4-7-15)23-14-25(21)13-19(22)27/h2-12,14H,13H2,1H3,(H2,22,27)
• InChIKey: CCEHHCMRBQBKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{5-[5-methoxy-2-(pyrazol-1-yl)phenyl]-4-phenylimidazol-1-yl}acetamide
• 别名: 2-{5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.895721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1182878
• LogD (pH = 7.4): 2.2754133
• Log P: 2.277942
• 摩尔折射率: 106.4191 cm^3
• 极化性: 43.57089 Å^3
• 极化表面积: 87.96 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: 1
• Log P: 2.61
• LOG S: -4.15
• 极化表面积: 87.96 Å^2
• 可自由旋转的化学键: 6