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 ID: 414203
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: [4-(3-cyclohexyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• Synonyms: [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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4331121
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.61161757
• LogD (pH = 7.4): -1.8218316
• Log P: 1.141087
• Molar Refractivity: 107.1434 cm^3
• Polarizability: 35.800358 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4