3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(thiolan-3-yl)urea

• ChemBase ID: 323414
• Molecular Formular: C10H16N4OS
• Molecular Mass: 240.32524
• Monoisotopic Mass: 240.10448215
• SMILES: c1(c(n(nc1)C)C)NC(=O)NC1CCSC1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)NC1CSCC1
• InChI: InChI=1S/C10H16N4OS/c1-7-9(5-11-14(7)2)13-10(15)12-8-3-4-16-6-8/h5,8H,3-4,6H2,1-2H3,(H2,12,13,15)
• InChIKey: BPRYKHFQAZGDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(thiolan-3-yl)urea
• IUPAC Traditional name: 3-(1,5-dimethylpyrazol-4-yl)-1-(thiolan-3-yl)urea
• Synonyms: N-(1,5-dimethyl-1H-pyrazol-4-yl)-N'-(tetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.503362
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36523372
• LogD (pH = 7.4): 0.36526775
• Log P: 0.36530113
• Molar Refractivity: 78.2892 cm^3
• Polarizability: 24.56738 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.63
• LOG S: -1.49
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2