(3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase ID: 692412
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-5-22-8-9-23(15(4)19(22)24)12-17-11-20-21-18(17)16-7-6-13(2)14(3)10-16/h6-7,10-11,15H,5,8-9,12H2,1-4H3,(H,20,21)/t15-/m0/s1
• InChIKey: XAMWPSXTNQGALT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• Synonyms: (3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9768935
• LogD (pH = 7.4): 3.0806973
• Log P: 3.151185
• Molar Refractivity: 98.1084 cm^3
• Polarizability: 38.36985 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -2.43
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3