4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine

• ChemBase编号: 479375
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)c1ccncc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1ccncc1
• InChI: InChI=1S/C18H18N4O/c1-23-15-4-2-3-13(11-15)18-20-16-7-10-22(12-17(16)21-18)14-5-8-19-9-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21)
• InChIKey: BUKYLYZFAUAOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine
• IUPAC传统名: 4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine
• 别名: 2-(3-methoxyphenyl)-5-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.184949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7069534
• LogD (pH = 7.4): 1.3135835
• Log P: 2.1493795
• 摩尔折射率: 100.2372 cm^3
• 极化性: 34.474453 Å^3
• 极化表面积: 54.04 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: 2.57
• LOG S: -3.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3