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

• ChemBase编号: 432482
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)Cc1cnccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O/c24-18(11-14-5-4-9-20-12-14)23-10-8-16-17(13-23)22-19(21-16)15-6-2-1-3-7-15/h1-7,9,12H,8,10-11,13H2,(H,21,22)
• InChIKey: JACRLCQQYHHGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1604137
• LogD (pH = 7.4): 1.4719931
• Log P: 1.4771646
• 摩尔折射率: 102.2686 cm^3
• 极化性: 35.78902 Å^3
• 极化表面积: 61.88 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: 1.51
• LOG S: -1.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3