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

• ChemBase编号: 755444
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(OCc2ncccc2)cc1)C1CCNC1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C25H24N4O/c1-2-6-19(7-3-1)24-25(29(18-28-24)22-13-15-26-16-22)20-9-11-23(12-10-20)30-17-21-8-4-5-14-27-21/h1-12,14,18,22,26H,13,15-17H2
• InChIKey: FRTGLEGSPLWRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]phenoxymethyl}pyridine
• IUPAC传统名: 2-{4-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]phenoxymethyl}pyridine
• 别名: 2-{[4-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)phenoxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2779565
• LogD (pH = 7.4): 0.6531396
• Log P: 3.6931539
• 摩尔折射率: 117.3751 cm^3
• 极化性: 48.457336 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 4.52
• LOG S: -3.64
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6