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

• ChemBase ID: 388712
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ccc(c3c[nH]nc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1c[nH]nc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O3S/c20-15(16-7-11-5-6-23(21,22)10-11)19-14-3-1-12(2-4-14)13-8-17-18-9-13/h1-4,8-9,11H,5-7,10H2,(H,17,18)(H2,16,19,20)
• InChIKey: OAQMENPYKZPFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362381
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.049955096
• LogD (pH = 7.4): -0.049873266
• Log P: -0.049871765
• Molar Refractivity: 89.2662 cm^3
• Polarizability: 34.92027 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -2.06
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4