2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 776262
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCCC1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-14-18(23-19(22-14)15-8-3-2-4-9-15)20(25)24-13-7-11-17(24)16-10-5-6-12-21-16/h2-6,8-10,12,17H,7,11,13H2,1H3,(H,22,23)
• InChIKey: IUCZHBIAMJVPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-{1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 10.553122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9485447
• LogD (pH = 7.4): 2.9684477
• Log P: 2.9689765
• 摩尔折射率: 106.9837 cm^3
• 极化性: 37.346905 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3