1-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-[2-(ethanesulfonyl)ethyl]urea

• ChemBase ID: 431784
• Molecular Formular: C16H21ClN4O3S
• Molecular Mass: 384.88094
• Monoisotopic Mass: 384.10228923
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H21ClN4O3S/c1-3-25(23,24)8-7-18-16(22)19-15-9-12(2)20-21(15)11-13-5-4-6-14(17)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,22)
• InChIKey: NMUIENCTXDOPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-[2-(ethanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-3-[2-(ethanesulfonyl)ethyl]urea
• Synonyms: N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-[2-(ethylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2663254
• LogD (pH = 7.4): 1.2668087
• Log P: 1.2668154
• Molar Refractivity: 109.393 cm^3
• Polarizability: 37.918358 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.77
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7