4-(2,4-diethoxy-3-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 793765
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12C(c3c(c(c(cc3)OCC)C)OCC)NCCc2[nH]cn1
• Canonical SMILES: CCOc1c(C)c(OCC)ccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H23N3O2/c1-4-21-14-7-6-12(17(11(14)3)22-5-2)15-16-13(8-9-18-15)19-10-20-16/h6-7,10,15,18H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: VNPFBCNFFDZPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-diethoxy-3-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2,4-diethoxy-3-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2,4-diethoxy-3-methylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7667721
• LogD (pH = 7.4): 1.9269147
• Log P: 2.0739088
• 摩尔折射率: 86.8588 cm^3
• 极化性: 33.455097 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.37
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5