1-methyl-5-[2-(pyridin-4-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 792525
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ccncc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CSc1ccncc1
• InChI: InChI=1S/C15H16N4O3S/c1-18-12-4-7-19(8-11(12)14(17-18)15(21)22)13(20)9-23-10-2-5-16-6-3-10/h2-3,5-6H,4,7-9H2,1H3,(H,21,22)
• InChIKey: IYJVTDZDXBZJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(pyridin-4-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(pyridin-4-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(pyridin-4-ylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.126545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6325035
• LogD (pH = 7.4): -3.1181052
• Log P: -1.030435
• 摩尔折射率: 98.2055 cm^3
• 极化性: 32.733833 Å^3
• 极化表面积: 88.32 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: -0.23
• LOG S: -2.74
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4