4-(furan-3-yl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 576139
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cocc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2c(C1c1cocc1)nc[nH]2
• InChI: InChI=1S/C20H23N3O2/c1-13-14(2)18(24-3)5-4-15(13)10-23-8-6-17-19(22-12-21-17)20(23)16-7-9-25-11-16/h4-5,7,9,11-12,20H,6,8,10H2,1-3H3,(H,21,22)
• InChIKey: LDEBEXZETJJFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-yl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(furan-3-yl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-furyl)-5-(4-methoxy-2,3-dimethylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9380665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1271722
• LogD (pH = 7.4): 3.1908805
• Log P: 3.2791522
• 摩尔折射率: 98.3603 cm^3
• 极化性: 37.315098 Å^3
• 极化表面积: 54.29 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: 2.43
• LOG S: -2.73
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4