1,5-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 841210
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-16-11-12-23-19(13-16)14-17(2)24(4)15-21-18(3)25(5)26(22(21)27)20-9-7-6-8-10-20/h6-13,17H,14-15H2,1-5H3
• InChIKey: ADWMTJIUFKJQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-4-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41703314
• LogD (pH = 7.4): 1.2360874
• Log P: 2.7977796
• Molar Refractivity: 110.3683 cm^3
• Polarizability: 42.024246 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.4
• LOG S: -1.75
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 6