3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase ID: 402183
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O3S/c1-18(2,3)15-11-16(22(21-15)14-7-5-4-6-8-14)20-17(23)19-13-9-10-26(24,25)12-13/h4-11,13H,12H2,1-3H3,(H2,19,20,23)
• InChIKey: ULRWORDOJQXNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC Traditional name: 3-(5-tert-butyl-2-phenylpyrazol-3-yl)-1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• Synonyms: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.963693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3032396
• LogD (pH = 7.4): 2.3033488
• Log P: 2.3033512
• Molar Refractivity: 100.8644 cm^3
• Polarizability: 39.446487 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.13
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4