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

• ChemBase编号: 821279
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1cnccc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-25-15-6-2-4-13(10-15)18-21-16-7-9-23(12-17(16)22-18)19(24)14-5-3-8-20-11-14/h2-6,8,10-11H,7,9,12H2,1H3,(H,21,22)
• InChIKey: DBFYBWPMSSWQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.118151
• LogD (pH = 7.4): 1.3356638
• Log P: 1.3393279
• 摩尔折射率: 104.6804 cm^3
• 极化性: 36.24413 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3