4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 355423
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1c(n[nH]c1)C(=O)O
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1c[nH]nc1C(=O)O)C1CCC1
• InChI: InChI=1S/C14H15N5O3/c20-9-4-7(8-5-15-17-12(8)14(21)22)10-11(6-2-1-3-6)18-19-13(10)16-9/h5-7H,1-4H2,(H,15,17)(H,21,22)(H2,16,18,19,20)
• InChIKey: ZZDXBUHNYVACIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-(3-cyclobutyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.154049
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0759766
• LogD (pH = 7.4): -2.202847
• Log P: 1.1347059
• 摩尔折射率: 80.3461 cm^3
• 极化性: 28.559576 Å^3
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.07
• LOG S: -2.77
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3