3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase ID: 550175
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(C2CC2)Cc2cn(nc2)C)cc1)N
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S/c1-19-9-11(8-17-19)10-20(13-4-5-13)15(21)18-12-2-6-14(7-3-12)24(16,22)23/h2-3,6-9,13H,4-5,10H2,1H3,(H,18,21)(H2,16,22,23)
• InChIKey: GBAQKKYOPLQTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(4-sulfamoylphenyl)urea
• Synonyms: 4-[({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.246349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54860413
• LogD (pH = 7.4): 0.5481424
• Log P: 0.5486913
• Molar Refractivity: 102.2762 cm^3
• Polarizability: 34.645905 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.93
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5