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

• ChemBase编号: 619750
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(ncn2CCCO)c2ccccc2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: OCCCn1cnc(c1c1cc(n(c1C)NC(=O)C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-12-18(15(2)24(14)22-16(3)26)20-19(17-8-5-4-6-9-17)21-13-23(20)10-7-11-25/h4-6,8-9,12-13,25H,7,10-11H2,1-3H3,(H,22,26)
• InChIKey: OKNHWBOHSUXOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0733869
• LogD (pH = 7.4): 1.2657683
• Log P: 1.2690458
• 摩尔折射率: 104.1799 cm^3
• 极化性: 41.24578 Å^3
• 极化表面积: 72.08 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: 3
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.42
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6