2-{2-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrrol-1-yl}pyridine

• ChemBase编号: 580990
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)n(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H19N5O/c1-2-9-21-18(7-1)25-10-3-6-17(25)20-19-16(22-14-23-19)8-11-24(20)13-15-5-4-12-26-15/h1-7,9-10,12,14,20H,8,11,13H2,(H,22,23)
• InChIKey: ZPVRJTFREWMJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrrol-1-yl}pyridine
• IUPAC传统名: 2-{2-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrrol-1-yl}pyridine
• 别名: 5-(2-furylmethyl)-4-(1-pyridin-2-yl-1H-pyrrol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.52

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.922761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6488396
• LogD (pH = 7.4): 2.5305808
• Log P: 2.5882866
• 摩尔折射率: 109.4787 cm^3
• 极化性: 37.68031 Å^3
• 极化表面积: 62.88 Å^2