3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-[2-(4-sulfamoylphenyl)ethyl]urea

• ChemBase ID: 665113
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: n1nc(cn1C(C)C)NC(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H20N6O3S/c1-10(2)20-9-13(18-19-20)17-14(21)16-8-7-11-3-5-12(6-4-11)24(15,22)23/h3-6,9-10H,7-8H2,1-2H3,(H2,15,22,23)(H2,16,17,21)
• InChIKey: YBLBWJJJQBBXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-[2-(4-sulfamoylphenyl)ethyl]urea
• IUPAC Traditional name: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-[2-(4-sulfamoylphenyl)ethyl]urea
• Synonyms: 4-[2-({[(1-isopropyl-1H-1,2,3-triazol-4-yl)amino]carbonyl}amino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1350676
• LogD (pH = 7.4): 1.1343763
• Log P: 1.1350765
• Molar Refractivity: 102.7612 cm^3
• Polarizability: 34.531906 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.32
• LOG S: -2.81
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 6