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

• ChemBase编号: 696656
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)Cc1ccncc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-26-16-4-2-3-15(12-16)20-22-17-7-10-24(13-18(17)23-20)19(25)11-14-5-8-21-9-6-14/h2-6,8-9,12H,7,10-11,13H2,1H3,(H,22,23)
• InChIKey: AGHOSCUXKHYZSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9898151
• LogD (pH = 7.4): 1.3142054
• Log P: 1.3194933
• 摩尔折射率: 108.7318 cm^3
• 极化性: 38.29984 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.88
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4