1-methyl-5-(6-oxo-1-propylpiperidine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 558173
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)CC1)CCC)C2)C)C(=O)O
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-3-7-20-9-11(4-5-14(20)22)16(23)21-8-6-13-12(10-21)15(17(24)25)18-19(13)2/h11H,3-10H2,1-2H3,(H,24,25)
• InChIKey: SBXLQOYJODBYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(6-oxo-1-propylpiperidine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(6-oxo-1-propylpiperidine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(6-oxo-1-propylpiperidin-3-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: 3.1327047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4268913
• LogD (pH = 7.4): -3.5426717
• Log P: -0.08601815
• 摩尔折射率: 102.4274 cm^3
• 极化性: 34.399452 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.81
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4