1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 703277
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1Cc1c(=O)n(n(c1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-16-26(20-10-6-4-7-11-20)15-14-25(18)17-22-19(2)24(3)27(23(22)28)21-12-8-5-9-13-21/h4-13,18H,14-17H2,1-3H3
• InChIKey: HNHWCQWIQBDYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62618554
• LogD (pH = 7.4): 2.3987553
• Log P: 3.1973126
• Molar Refractivity: 115.2428 cm^3
• Polarizability: 43.49452 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.85
• LOG S: -3.52
• Polar Surface Area: 33.41 Å^2
• Rotatable Bonds: 4