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

• ChemBase编号: 463442
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCC(CC1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c19-13-3-1-12(2-4-13)18-21-15-8-10-23(11-16(15)22-18)14-5-6-17(24)20-9-7-14/h1-4,14H,5-11H2,(H,20,24)(H,21,22)
• InChIKey: BHYVQNYCBYXEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.250379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97637445
• LogD (pH = 7.4): 0.78245276
• Log P: 1.6062402
• 摩尔折射率: 105.0617 cm^3
• 极化性: 37.040096 Å^3
• 极化表面积: 61.02 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: 1.07
• LOG S: -2.63
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2