3-{2-[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyrrolidin-1-yl)ethyl}pyridine

• ChemBase编号: 834473
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)CC(N1CCCC1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccco1)CC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C24H24N4O/c1-2-8-19(9-3-1)23-24(22-11-7-15-29-22)28(18-26-23)17-21(27-13-4-5-14-27)20-10-6-12-25-16-20/h1-3,6-12,15-16,18,21H,4-5,13-14,17H2
• InChIKey: SVQPQWZWHNPOPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5982992
• LogD (pH = 7.4): 2.2900133
• Log P: 3.7300105
• 摩尔折射率: 113.7643 cm^3
• 极化性: 46.47006 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.79
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6