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

• ChemBase编号: 527233
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)n(c2c(c1)cccc2)C
• Canonical SMILES: Cn1c(cc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H20N4O/c1-23-17-7-3-2-5-14(17)11-18(23)20-19-16(21-13-22-19)8-9-24(20)12-15-6-4-10-25-15/h2-7,10-11,13,20H,8-9,12H2,1H3,(H,21,22)
• InChIKey: QFADXKIGBRMYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5176483
• LogD (pH = 7.4): 2.5002062
• Log P: 2.572421
• 摩尔折射率: 97.5529 cm^3
• 极化性: 38.25365 Å^3
• 极化表面积: 49.99 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: 1
• Log P: 1.9
• LOG S: -2.24
• 极化表面积: 49.99 Å^2
• 可自由旋转的化学键: 3