1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-methoxypropan-1-one

• ChemBase编号: 761991
• 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)CCOC)C2
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-22-9-7-15(21)20-8-6-13-14(10-20)19-16(18-13)11-2-4-12(17)5-3-11/h2-5H,6-10H2,1H3,(H,18,19)
• InChIKey: AUFGQXVXYHRHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-methoxypropan-1-one
• 别名: 2-(4-chlorophenyl)-5-(3-methoxypropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2920462
• LogD (pH = 7.4): 1.5234158
• Log P: 1.527433
• 摩尔折射率: 95.6612 cm^3
• 极化性: 33.340816 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4