2-(4-chlorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 606390
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)Cl)c(oc(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H18ClN3O2/c1-11-9-15(12(2)25-11)19(24)23-8-7-16-17(10-23)22-18(21-16)13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: LLEHOYJMJUGMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-(2,5-dimethyl-3-furoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6227953
• LogD (pH = 7.4): 2.8540692
• Log P: 2.8580844
• 摩尔折射率: 107.9917 cm^3
• 极化性: 36.90167 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2