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

• ChemBase编号: 360040
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(CC1)CC)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1CCN(CC1)CC)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-2-19-6-3-12(4-7-19)16(23)20-8-5-14-13(11-20)15(17(24)25)18-21(14)9-10-22/h12,22H,2-11H2,1H3,(H,24,25)
• InChIKey: XKOSXWFARFHNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1320715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.234877
• LogD (pH = 7.4): -3.2412114
• Log P: -3.2340424
• 摩尔折射率: 104.7242 cm^3
• 极化性: 35.30949 Å^3
• 极化表面积: 98.9 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: 2
• Log P: -0.46
• LOG S: -2.67
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5