N-methyl-4-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 583842
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(n3nccc3)ccc2)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H22N4O2S/c1-20-26(24,25)19-9-7-16(8-10-19)14-22(2)15-17-5-3-6-18(13-17)23-12-4-11-21-23/h3-13,20H,14-15H2,1-2H3
• InChIKey: OTQLEFFZOKDERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}benzenesulfonamide
• Synonyms: N-methyl-4-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.182998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24761958
• LogD (pH = 7.4): 1.5154381
• Log P: 2.432876
• Molar Refractivity: 104.6296 cm^3
• Polarizability: 41.155434 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.03
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6