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

• ChemBase编号: 343641
• 分子式: C12H11Cl2N3
• 平均质量: 268.14184
• 单一同位素质量: 267.03300273
• SMILES: c12C(c3c(ccc(c3)Cl)Cl)NCCc2[nH]cn1
• Canonical SMILES: Clc1ccc(c(c1)C1NCCc2c1nc[nH]2)Cl
• InChI: InChI=1S/C12H11Cl2N3/c13-7-1-2-9(14)8(5-7)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
• InChIKey: ZFUQCDQESDFAIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943346
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2267603
• LogD (pH = 7.4): 2.2664154
• Log P: 2.3703034
• 摩尔折射率: 69.0036 cm^3
• 极化性: 26.727552 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.01
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1