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

• ChemBase ID: 499660
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-12-19(26-21-14)18-10-7-11-23(18)13-17-15(2)22(3)24(20(17)25)16-8-5-4-6-9-16/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3
• InChIKey: TUZBFDBYNRUEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-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): -0.91120595
• LogD (pH = 7.4): 0.8607893
• Log P: 1.648452
• Molar Refractivity: 102.0102 cm^3
• Polarizability: 38.23695 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.82
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 4