3-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 649732
• Molecular Formular: C16H24N6O3S
• Molecular Mass: 380.46516
• Monoisotopic Mass: 380.16305966
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(c2n(cnn2)CC)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(c1nncn1CC)C
• InChI: InChI=1S/C16H24N6O3S/c1-4-10-18-26(24,25)14-8-6-13(7-9-14)20-16(23)19-12(3)15-21-17-11-22(15)5-2/h6-9,11-12,18H,4-5,10H2,1-3H3,(H2,19,20,23)
• InChIKey: GFMDQRCEXBKZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196006
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67797035
• LogD (pH = 7.4): 0.6774736
• Log P: 0.67809004
• Molar Refractivity: 102.0714 cm^3
• Polarizability: 38.186657 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.82
• LOG S: -3.53
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7