4-(benzyloxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 648419
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCCOCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-17(20-9-8-15-16(11-20)19-13-18-15)7-4-10-22-12-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,18,19)
• InChIKey: ZKNJYPVQUQSFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 5-[4-(benzyloxy)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38044477
• LogD (pH = 7.4): 0.895081
• Log P: 0.91175246
• 摩尔折射率: 85.1224 cm^3
• 极化性: 32.632256 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6