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

• ChemBase编号: 451862
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1c(n[nH]c1)C(=O)O
• Canonical SMILES: O=C1CC(c2c[nH]nc2C(=O)O)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C14H15N5O3/c1-19-13-10(11(18-19)6-2-3-6)7(4-9(20)16-13)8-5-15-17-12(8)14(21)22/h5-7H,2-4H2,1H3,(H,15,17)(H,16,20)(H,21,22)
• InChIKey: PKIWDYXFIPDIFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2030344
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6144313
• LogD (pH = 7.4): -2.7410414
• Log P: 0.4025721
• 摩尔折射率: 89.5485 cm^3
• 极化性: 28.483385 Å^3
• 极化表面积: 112.9 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: 3
• Log P: -0.85
• LOG S: -1.99
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3