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

• ChemBase编号: 593098
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)CCN1CCCO1
• InChI: InChI=1S/C22H24N4O2/c27-21(10-13-26-11-4-14-28-26)25-12-9-20-19(15-25)22(24-23-20)18-8-3-6-16-5-1-2-7-17(16)18/h1-3,5-8H,4,9-15H2,(H,23,24)
• InChIKey: KPVPRVAOZUPLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-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-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 5-[3-(2-isoxazolidinyl)propanoyl]-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.985649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8292542
• LogD (pH = 7.4): 1.8294697
• Log P: 1.8294725
• 摩尔折射率: 109.0482 cm^3
• 极化性: 44.171406 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.36
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4