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

• ChemBase编号: 386344
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c12C(c3c(c(cc(c3)Cl)OC)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1c(OC)cc(cc1C1NCCc2c1nc[nH]2)Cl
• InChI: InChI=1S/C14H16ClN3O2/c1-19-11-6-8(15)5-9(14(11)20-2)12-13-10(3-4-16-12)17-7-18-13/h5-7,12,16H,3-4H2,1-2H3,(H,17,18)
• InChIKey: DPNJEHIPKGLSLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30125487
• LogD (pH = 7.4): 1.3451271
• Log P: 1.4509162
• 摩尔折射率: 77.1252 cm^3
• 极化性: 29.8976 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.35
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3