4-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 324669
• Molecular Formular: C16H15ClN6O2
• Molecular Mass: 358.7823
• Monoisotopic Mass: 358.09450143
• SMILES: c12c(NC(=O)CC2c2nn(c3c2c(Cl)ccc3)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H15ClN6O2/c1-18-16(25)14-11-7(6-10(24)19-15(11)21-20-14)13-12-8(17)4-3-5-9(12)23(2)22-13/h3-5,7H,6H2,1-2H3,(H,18,25)(H2,19,20,21,24)
• InChIKey: WFWXTVYUTYQMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: 4-(4-chloro-1-methylindazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7364373
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96929395
• LogD (pH = 7.4): 0.8120087
• Log P: 0.97174937
• Molar Refractivity: 105.0113 cm^3
• Polarizability: 35.414738 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.64
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 2