4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 726550
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n3nccc3)ccc(c2)OC)CC1)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)S(=O)(=O)N)n1cccn1
• InChI: InChI=1S/C15H21N5O3S/c1-23-14-3-4-15(20-6-2-5-17-20)13(11-14)12-18-7-9-19(10-8-18)24(16,21)22/h2-6,11H,7-10,12H2,1H3,(H2,16,21,22)
• InChIKey: VLZCAYNODQNRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.41828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.82226145
• LogD (pH = 7.4): -0.07079292
• Log P: -0.04421185
• Molar Refractivity: 92.1226 cm^3
• Polarizability: 36.77526 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -1.64
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4