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

• ChemBase编号: 464348
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1ccc(C(=O)C)cc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H21N3O3/c1-14(26)15-6-8-16(9-7-15)22(27)25-11-10-19-20(13-25)24-21(23-19)17-4-3-5-18(12-17)28-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: ITHNKVKQYPATQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.678994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8983837
• LogD (pH = 7.4): 2.111046
• Log P: 2.1146479
• 摩尔折射率: 117.2401 cm^3
• 极化性: 40.87521 Å^3
• 极化表面积: 75.29 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: 2.03
• LOG S: -3.67
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4