N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 529373
• Molecular Formular: C15H17F3N6O
• Molecular Mass: 354.3302896
• Monoisotopic Mass: 354.14159385
• SMILES: c12c([nH]nc2CCN(c2nc(ccn2)CCC(F)(F)F)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-19-13(25)12-10-8-24(7-4-11(10)22-23-12)14-20-6-3-9(21-14)2-5-15(16,17)18/h3,6H,2,4-5,7-8H2,1H3,(H,19,25)(H,22,23)
• InChIKey: LYHTZZFKMMDODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.388565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3866994
• LogD (pH = 7.4): 1.3914448
• Log P: 1.3958881
• Molar Refractivity: 86.584 cm^3
• Polarizability: 30.40148 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.26
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4