N-{2,5-dimethyl-3-[4-phenyl-1-(thiophen-2-ylmethyl)-1H-imidazol-5-yl]-1H-pyrrol-1-yl}acetamide

• ChemBase编号: 393209
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2sccc2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)c1n(cnc1c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C22H22N4OS/c1-15-12-20(16(2)26(15)24-17(3)27)22-21(18-8-5-4-6-9-18)23-14-25(22)13-19-10-7-11-28-19/h4-12,14H,13H2,1-3H3,(H,24,27)
• InChIKey: XSSHDCAUSMZGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,5-dimethyl-3-[4-phenyl-1-(thiophen-2-ylmethyl)-1H-imidazol-5-yl]-1H-pyrrol-1-yl}acetamide
• IUPAC传统名: N-{2,5-dimethyl-3-[5-phenyl-3-(thiophen-2-ylmethyl)imidazol-4-yl]pyrrol-1-yl}acetamide
• 别名: N-{2,5-dimethyl-3-[4-phenyl-1-(2-thienylmethyl)-1H-imidazol-5-yl]-1H-pyrrol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.789501
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3544042
• LogD (pH = 7.4): 3.5335555
• Log P: 3.5365427
• 摩尔折射率: 114.5247 cm^3
• 极化性: 45.1893 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.96
• LOG S: -7.14
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5