2-[4-(3-cyclohexyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase编号: 414203
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(C(c3c(n[nH]c3)C3CCCCC3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2c[nH]nc2C2CCCCC2)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C18H23N5O3/c1-10-16-12(7-14(24)20-18(16)23(22-10)9-15(25)26)13-8-19-21-17(13)11-5-3-2-4-6-11/h8,11-12H,2-7,9H2,1H3,(H,19,21)(H,20,24)(H,25,26)
• InChIKey: WCLZZFZQHAYLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclohexyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(3-cyclohexyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(3-cyclohexyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4331121
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.61161757
• LogD (pH = 7.4): -1.8218316
• Log P: 1.141087
• 摩尔折射率: 107.1434 cm^3
• 极化性: 35.800358 Å^3
• 极化表面积: 112.9 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: 3
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4