1-butyl-3-methyl-4-[(2E)-pent-2-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 613829
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c12c(c(nn1CCCC)C)C(/C(=C/CC)/C)CC(=O)N2
• Canonical SMILES: CCCCn1nc(c2c1NC(=O)CC2/C(=C/CC)/C)C
• InChI: InChI=1S/C16H25N3O/c1-5-7-9-19-16-15(12(4)18-19)13(10-14(20)17-16)11(3)8-6-2/h8,13H,5-7,9-10H2,1-4H3,(H,17,20)/b11-8+
• InChIKey: QVXUQIIUCVFKQD-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-4-[(2E)-pent-2-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-butyl-3-methyl-4-[(2E)-pent-2-en-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-butyl-3-methyl-4-[(1E)-1-methylbut-1-en-1-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9907513
• LogD (pH = 7.4): 2.9911976
• Log P: 2.9912038
• Molar Refractivity: 94.5579 cm^3
• Polarizability: 31.139437 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -4.17
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5