3-cyclobutyl-4-(1-propyl-1H-imidazol-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 418952
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C16H21N5O/c1-2-7-21-8-6-17-16(21)11-9-12(22)18-15-13(11)14(19-20-15)10-4-3-5-10/h6,8,10-11H,2-5,7,9H2,1H3,(H2,18,19,20,22)
• InChIKey: VVBJDRBKNWQAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-4-(1-propyl-1H-imidazol-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-cyclobutyl-4-(1-propylimidazol-2-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-cyclobutyl-4-(1-propyl-1H-imidazol-2-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.499048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3900069
• LogD (pH = 7.4): 1.986381
• Log P: 2.0100968
• Molar Refractivity: 86.3499 cm^3
• Polarizability: 31.552246 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.82
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4