3-{1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 361123
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)CC1(CN(CC1)C)C
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)CC1(C)CCN(C1)C
• InChI: InChI=1S/C23H24N4/c1-23(11-12-26(2)15-23)16-27-17-25-21(19-8-4-3-5-9-19)22(27)20-10-6-7-18(13-20)14-24/h3-10,13,17H,11-12,15-16H2,1-2H3
• InChIKey: LBTZGHRSFXJYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5407558
• LogD (pH = 7.4): 1.8950062
• Log P: 4.1115966
• 摩尔折射率: 109.3212 cm^3
• 极化性: 44.63941 Å^3
• 极化表面积: 44.85 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: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.47
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4