5-fluoro-2-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-3-methyl-1H-indole

• ChemBase编号: 604395
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H19FN4O/c1-12-15-9-13(21)4-5-16(15)24-18(12)20-19-17(22-11-23-19)6-7-25(20)10-14-3-2-8-26-14/h2-5,8-9,11,20,24H,6-7,10H2,1H3,(H,22,23)
• InChIKey: WWJUPCQYPZMUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-3-methyl-1H-indole
• 别名: 4-(5-fluoro-3-methyl-1H-indol-2-yl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.922788
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0154145
• LogD (pH = 7.4): 2.9410143
• Log P: 3.0048683
• 摩尔折射率: 97.9138 cm^3
• 极化性: 37.88394 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.56
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3