4-[2-(5-methylfuran-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 484772
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c12C(c3c(c4oc(cc4)C)cccc3)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H17N3O/c1-11-6-7-15(21-11)12-4-2-3-5-13(12)16-17-14(8-9-18-16)19-10-20-17/h2-7,10,16,18H,8-9H2,1H3,(H,19,20)
• InChIKey: ASMLWNDTOOWDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methylfuran-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[2-(5-methylfuran-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[2-(5-methyl-2-furyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.94371
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.09828452
• LogD (pH = 7.4): 1.5941633
• Log P: 2.0692475
• 摩尔折射率: 82.0708 cm^3
• 极化性: 32.58034 Å^3
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.13
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 2