N-[(2-chlorophenyl)methyl]-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 432409
• Molecular Formular: C26H26ClN5O2
• Molecular Mass: 475.96994
• Monoisotopic Mass: 475.17750278
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CN(C(c1n[nH]c(c1)c1ccccc1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C26H26ClN5O2/c1-17(23-14-24(31-30-23)18-8-4-3-5-9-18)32(2)16-20-12-13-21(26(34)29-20)25(33)28-15-19-10-6-7-11-22(19)27/h3-14,17H,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31)
• InChIKey: QZFBVSJZDRYVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-chlorobenzyl)-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144927
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5097463
• LogD (pH = 7.4): 3.4173033
• Log P: 3.4593852
• Molar Refractivity: 136.6309 cm^3
• Polarizability: 52.52182 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.13
• LOG S: -6.64
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 8