4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 551513
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n[nH]c2)c2ccc(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H21N5O3S/c1-23-14-4-2-12(3-5-14)15-13(10-17-18-15)11-19-6-8-20(9-7-19)24(16,21)22/h2-5,10H,6-9,11H2,1H3,(H,17,18)(H2,16,21,22)
• InChIKey: NBFGSOZCFDAICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6091192
• LogD (pH = 7.4): 0.17780487
• Log P: 0.20722933
• Molar Refractivity: 92.2125 cm^3
• Polarizability: 37.440773 Å^3
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -1.65
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 4