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

• ChemBase ID: 401300
• Molecular Formular: C13H12N6O
• Molecular Mass: 268.27398
• Monoisotopic Mass: 268.10725903
• SMILES: c12c(NC(=O)CC1c1cc3nnn(c3cc1)C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C13H12N6O/c1-19-11-3-2-7(4-10(11)16-18-19)8-5-12(20)15-13-9(8)6-14-17-13/h2-4,6,8H,5H2,1H3,(H2,14,15,17,20)
• InChIKey: XKHWDLZTVMOVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2877781
• LogD (pH = 7.4): 1.2877636
• Log P: 1.2877959
• Molar Refractivity: 86.0465 cm^3
• Polarizability: 27.927702 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.72
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 1