3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 409112
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c(n3nccc3)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O3S/c20-15(16-10-12-6-9-23(21,22)11-12)18-13-4-1-2-5-14(13)19-8-3-7-17-19/h1-5,7-8,12H,6,9-11H2,(H2,16,18,20)
• InChIKey: JINTXJIFKAEFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[2-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08448213
• LogD (pH = 7.4): 0.084534146
• Log P: 0.08453739
• Molar Refractivity: 88.8043 cm^3
• Polarizability: 34.263474 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: 0.48
• LOG S: -2.05
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4