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

• ChemBase编号: 710126
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CCCC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-28-19-11-9-18(10-12-19)23-24-20-13-15-26(16-21(20)25-23)14-5-8-22(27)17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,24,25)
• InChIKey: SDEWGWVYHNLMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.892833
• LogD (pH = 7.4): 3.1272037
• Log P: 3.2338278
• 摩尔折射率: 121.2517 cm^3
• 极化性: 43.19373 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7