4-(benzyloxy)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 734801
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(n[nH]c2)CCN(C1)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCCOCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-17(20-9-8-16-15(12-20)11-18-19-16)7-4-10-22-13-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,18,19)
• InChIKey: IXMUHSIMNBHXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• 别名: 5-[4-(benzyloxy)butanoyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.591404
• LogD (pH = 7.4): 1.5914575
• Log P: 1.5914583
• 摩尔折射率: 85.8115 cm^3
• 极化性: 32.62534 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: 1.98
• LOG S: -3.07
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6