1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine

• ChemBase ID: 782840
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCN(CCS(=O)(=O)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H26N4O3S/c1-15-14-16(2)23(20-15)18-6-4-17(5-7-18)19(24)22-10-8-21(9-11-22)12-13-27(3,25)26/h4-7,14H,8-13H2,1-3H3
• InChIKey: FIKJSTYUGUSYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine
• Synonyms: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(methylsulfonyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10452196
• LogD (pH = 7.4): 0.2132271
• Log P: 0.21480034
• Molar Refractivity: 107.1502 cm^3
• Polarizability: 41.63271 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.61
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5