1-(3-methyl-1H-pyrazole-4-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine

• ChemBase ID: 545307
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(n[nH]c2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C16H20N4O3S/c1-12-3-5-14(6-4-12)24(22,23)20-9-7-19(8-10-20)16(21)15-11-17-18-13(15)2/h3-6,11H,7-10H2,1-2H3,(H,17,18)
• InChIKey: URUMVUOCZUMLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-pyrazole-4-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-methyl-1H-pyrazole-4-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
• Synonyms: 1-[(4-methylphenyl)sulfonyl]-4-[(3-methyl-1H-pyrazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9035911
• LogD (pH = 7.4): 0.9037695
• Log P: 0.9037926
• Molar Refractivity: 92.3212 cm^3
• Polarizability: 35.062237 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -2.86
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2