5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole

• ChemBase编号: 570335
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1n(cnc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1cncn1CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)11-26-14-22-10-17(26)12-25-8-7-19-20(13-25)24-21(23-19)16-5-4-6-18(9-16)27-3/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,23,24)
• InChIKey: FGRGXEOJEXDUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)imidazole
• 别名: 5-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7136308
• LogD (pH = 7.4): 2.3351548
• Log P: 2.4699152
• 摩尔折射率: 117.9814 cm^3
• 极化性: 41.704933 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.83
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6