N-methyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 546932
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-19-18(25)17-14-11-24(8-7-15(14)21-23-17)10-13-9-20-22-16(13)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,19,25)(H,20,22)(H,21,23)
• InChIKey: MSTOGSRKKAGUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.398022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24899964
• LogD (pH = 7.4): 1.1680555
• Log P: 1.3445888
• Molar Refractivity: 97.9367 cm^3
• Polarizability: 37.243114 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.28
• LOG S: -2.72
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4