4-[3-methyl-6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 649885
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12c(C(c3c(n[nH]c3)C(=O)O)CC(=O)N2)c(nn1C(CC)CC)C
• Canonical SMILES: CCC(n1nc(c2c1NC(=O)CC2c1c[nH]nc1C(=O)O)C)CC
• InChI: InChI=1S/C16H21N5O3/c1-4-9(5-2)21-15-13(8(3)20-21)10(6-12(22)18-15)11-7-17-19-14(11)16(23)24/h7,9-10H,4-6H2,1-3H3,(H,17,19)(H,18,22)(H,23,24)
• InChIKey: VSGLXLKJYXMJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-methyl-6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-[3-methyl-6-oxo-1-(pentan-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[1-(1-ethylpropyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2327774
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5759465
• LogD (pH = 7.4): -1.7024103
• Log P: 1.4018449
• Molar Refractivity: 100.3647 cm^3
• Polarizability: 32.843525 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.61
• LOG S: -2.13
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5