2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridine-4-carboxamide

• ChemBase ID: 866124
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(ncc(c1)CN1CCN(c2cc(C(=O)N)ccn2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H24N6O/c1-16-3-2-4-19(11-16)27-15-17(13-24-27)14-25-7-9-26(10-8-25)20-12-18(21(22)28)5-6-23-20/h2-6,11-13,15H,7-10,14H2,1H3,(H2,22,28)
• InChIKey: XLIWUPKHAMNPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyridine-4-carboxamide
• Synonyms: 2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0372108
• LogD (pH = 7.4): 2.3538754
• Log P: 2.4795477
• Molar Refractivity: 111.7872 cm^3
• Polarizability: 41.84007 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.71
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5