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

• ChemBase编号: 388532
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(c(cc1)OC)C)Cc1n(ccn1)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-13-10-14(4-5-16(13)25-3)19-18-15(21-12-22-18)6-8-24(19)11-17-20-7-9-23(17)2/h4-5,7,9-10,12,19H,6,8,11H2,1-3H3,(H,21,22)
• InChIKey: FIWSSAYJCZMGFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4874829
• LogD (pH = 7.4): 1.7397982
• Log P: 1.8038578
• 摩尔折射率: 97.9842 cm^3
• 极化性: 37.26337 Å^3
• 极化表面积: 58.97 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: 1.44
• LOG S: -1.88
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4