4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 845512
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n1c(c(n(c1)CCC1N(CCC1)C)c1ccncc1)c1ccccc1
• Canonical SMILES: CN1CCCC1CCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-24-14-5-8-19(24)11-15-25-16-23-20(17-6-3-2-4-7-17)21(25)18-9-12-22-13-10-18/h2-4,6-7,9-10,12-13,16,19H,5,8,11,14-15H2,1H3
• InChIKey: DOLUSHLCTWGDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 4-{3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6761653
• LogD (pH = 7.4): 0.38876572
• Log P: 3.0052505
• 摩尔折射率: 101.6262 cm^3
• 极化性: 41.905933 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.15
• LOG S: -3.31
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5