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

• ChemBase编号: 403327
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCC1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CCN1CCCO1
• InChI: InChI=1S/C16H24N4O2/c21-15(6-9-20-7-2-10-22-20)19-8-5-14-13(11-19)16(18-17-14)12-3-1-4-12/h12H,1-11H2,(H,17,18)
• InChIKey: HCUHPJGMNDOFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 3-cyclobutyl-5-(3-isoxazolidin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16207437
• LogD (pH = 7.4): 0.16264781
• Log P: 0.16265517
• 摩尔折射率: 84.4255 cm^3
• 极化性: 32.250397 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4