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

• ChemBase编号: 338969
• 分子式: C16H13Cl2N3O
• 平均质量: 334.19992
• 单一同位素质量: 333.04356741
• SMILES: c12C(c3oc(c4c(c(Cl)ccc4)Cl)cc3)NCCc2[nH]cn1
• Canonical SMILES: Clc1c(Cl)cccc1c1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H13Cl2N3O/c17-10-3-1-2-9(14(10)18)12-4-5-13(22-12)16-15-11(6-7-19-16)20-8-21-15/h1-5,8,16,19H,6-7H2,(H,20,21)
• InChIKey: ZXLDOGOQPMAKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918439
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8562294
• LogD (pH = 7.4): 2.9128568
• Log P: 2.9977765
• 摩尔折射率: 86.4082 cm^3
• 极化性: 34.56689 Å^3
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.26
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 2