N-methyl-5-{[3-(methylsulfanyl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 368805
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cc(SC)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cccc(c1)SC
• InChI: InChI=1S/C16H20N4OS/c1-17-16(21)15-13-10-20(7-6-14(13)18-19-15)9-11-4-3-5-12(8-11)22-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: MVDPMTWFFKIPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[3-(methylsulfanyl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[3-(methylsulfanyl)phenyl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[3-(methylthio)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.343045
• LogD (pH = 7.4): 1.539411
• Log P: 1.6355462
• Molar Refractivity: 92.244 cm^3
• Polarizability: 34.37211 Å^3
• Polar Surface Area: 61.02 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: 0.19
• LOG S: -2.98
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4