1-(2-hydroxyethyl)-5-(2-methyloxane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 433692
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1(OCCCC1)C)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1(C)CCCCO1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-16(5-2-3-9-24-16)15(23)18-6-4-12-11(10-18)13(14(21)22)17-19(12)7-8-20/h20H,2-10H2,1H3,(H,21,22)
• InChIKey: SZPCMQBCQSSSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-(2-methyloxane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(2-methyloxane-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1320105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3664963
• LogD (pH = 7.4): -3.4818542
• Log P: -0.025116874
• 摩尔折射率: 97.3033 cm^3
• 极化性: 32.693848 Å^3
• 极化表面积: 104.89 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.33
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4