propan-2-yl 2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate

• ChemBase编号: 511165
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)OC(C)C)C2
• Canonical SMILES: CC(OC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H18ClN3O2/c1-10(2)22-16(21)20-8-7-13-14(9-20)19-15(18-13)11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,19)
• InChIKey: ZLNRNSZNMWUQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.735775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6225376
• LogD (pH = 7.4): 2.8532145
• Log P: 2.857216
• 摩尔折射率: 95.2994 cm^3
• 极化性: 33.34081 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3