1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase ID: 851284
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2ccc(Cn3nc(cc3C)C)cc2)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-14(2)22(21-13)11-15-4-6-16(7-5-15)19-17(23)20-18(3)8-9-26(24,25)12-18/h4-7,10H,8-9,11-12H2,1-3H3,(H2,19,20,23)
• InChIKey: UJQNGVIEWGCPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC Traditional name: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• Synonyms: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64224374
• LogD (pH = 7.4): 0.64497644
• Log P: 0.64501166
• Molar Refractivity: 112.9408 cm^3
• Polarizability: 38.87442 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: 1.02
• LOG S: -2.82
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4