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

• ChemBase编号: 338317
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12C(c3cc(OCC(=C)C)ccc3)NCCc2[nH]cn1
• Canonical SMILES: CC(=C)COc1cccc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H19N3O/c1-11(2)9-20-13-5-3-4-12(8-13)15-16-14(6-7-17-15)18-10-19-16/h3-5,8,10,15,17H,1,6-7,9H2,2H3,(H,18,19)
• InChIKey: ONFSDRIJYUJADP-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.943965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32190582
• LogD (pH = 7.4): 1.6928335
• Log P: 1.9791539
• 摩尔折射率: 79.3019 cm^3
• 极化性: 30.779839 Å^3
• 极化表面积: 49.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.73
• 极化表面积: 49.94 Å^2