3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 585769
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(Cc2[nH]nc(c2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-4-9-18-26(24,25)16-7-5-14(6-8-16)20-17(23)19-12(2)10-15-11-13(3)21-22-15/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,21,22)(H2,19,20,23)
• InChIKey: NPWIPGUZDFHDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196285
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3653542
• LogD (pH = 7.4): 1.3660557
• Log P: 1.366687
• Molar Refractivity: 102.8748 cm^3
• Polarizability: 39.027527 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.73
• LOG S: -4.3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 7