1-(cyclopropylmethyl)-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 548325
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1C(=O)OCC1)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)CN1CCOC1=O
• InChI: InChI=1S/C16H20N4O5/c21-13(9-19-5-6-25-16(19)24)18-4-3-12-11(8-18)14(15(22)23)17-20(12)7-10-1-2-10/h10H,1-9H2,(H,22,23)
• InChIKey: GENLWKUWLFDZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6504848
• LogD (pH = 7.4): -3.7659595
• Log P: -0.30924532
• 摩尔折射率: 97.2538 cm^3
• 极化性: 32.616688 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.79
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5