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

• ChemBase编号: 445561
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H21ClN4O2/c19-14-4-2-13(3-5-14)18-15-12-22(9-6-16(15)20-21-18)17(24)7-10-23-8-1-11-25-23/h2-5H,1,6-12H2,(H,20,21)
• InChIKey: GUZBGULQJURFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4438019
• LogD (pH = 7.4): 1.4440374
• Log P: 1.4440405
• 摩尔折射率: 97.4028 cm^3
• 极化性: 38.48793 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: 2.26
• LOG S: -3.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4