4-(3-chloro-4,5-diethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 588923
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c12C(c3cc(c(c(c3)OCC)OCC)Cl)NCCc2[nH]cn1
• Canonical SMILES: CCOc1cc(cc(c1OCC)Cl)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H20ClN3O2/c1-3-21-13-8-10(7-11(17)16(13)22-4-2)14-15-12(5-6-18-14)19-9-20-15/h7-9,14,18H,3-6H2,1-2H3,(H,19,20)
• InChIKey: VMEGAFZALXQXMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.943954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6832288
• LogD (pH = 7.4): 1.9570842
• Log P: 2.1645322
• 摩尔折射率: 86.6224 cm^3
• 极化性: 33.594276 Å^3

Provided by Chembridge

• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.27