1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase ID: 592943
• Molecular Formular: C15H22N6O4S
• Molecular Mass: 382.43798
• Monoisotopic Mass: 382.14232421
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2n[nH]c(c2)COC)ccc1)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N6O4S/c1-21(2)26(23,24)20-12-6-4-5-11(7-12)17-15(22)16-9-13-8-14(10-25-3)19-18-13/h4-8,20H,9-10H2,1-3H3,(H,18,19)(H2,16,17,22)
• InChIKey: LHTUEJUHALQYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691844
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.6286114
• LogD (pH = 7.4): -0.6287682
• Log P: -0.6285695
• Molar Refractivity: 98.9681 cm^3
• Polarizability: 37.725563 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.36
• LOG S: -2.99
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 6