4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 343904
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12C(c3c(OCC(=C)C)c(OC)ccc3)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H21N3O2/c1-11(2)9-22-17-12(5-4-6-14(17)21-3)15-16-13(7-8-18-15)19-10-20-16/h4-6,10,15,18H,1,7-9H2,2-3H3,(H,19,20)
• InChIKey: KCFJBQPONMEIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5751781
• LogD (pH = 7.4): 1.6917686
• Log P: 1.8214827
• 摩尔折射率: 85.7651 cm^3
• 极化性: 33.290936 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.73
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5