1-methanesulfonyl-4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 502326
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cn(nc2)c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-24-15-6-4-3-5-14(15)20-12-13(11-17-20)16(21)18-7-9-19(10-8-18)25(2,22)23/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: HSRBIAHQISNXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-methanesulfonyl-4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperazine
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(methylsulfonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23156688
• LogD (pH = 7.4): -0.23156185
• Log P: -0.2315618
• Molar Refractivity: 93.677 cm^3
• Polarizability: 36.612568 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -2.28
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3