4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 835789
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-4-20(16-11-24-12-17(16)22)10-15-13(2)19(3)21(18(15)23)14-8-6-5-7-9-14/h5-9,16-17,22H,4,10-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: MYYFCTNEKIEDCV-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.878038
• LogD (pH = 7.4): -0.111605614
• Log P: 0.61023736
• Molar Refractivity: 93.7312 cm^3
• Polarizability: 35.899666 Å^3
• Polar Surface Area: 56.25 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: 0.38
• LOG S: -1.94
• Polar Surface Area: 59.63 Å^2
• Rotatable Bonds: 5