3-[2-(propylsulfanyl)ethyl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase ID: 554728
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1([nH]ncc1)c1cc(NC(=O)NCCSCCC)ccc1
• Canonical SMILES: CCCSCCNC(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-2-9-21-10-8-16-15(20)18-13-5-3-4-12(11-13)14-6-7-17-19-14/h3-7,11H,2,8-10H2,1H3,(H,17,19)(H2,16,18,20)
• InChIKey: JPLLFDIARFFWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propylsulfanyl)ethyl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(propylsulfanyl)ethyl]-1-[3-(2H-pyrazol-3-yl)phenyl]urea
• Synonyms: N-[2-(propylthio)ethyl]-N'-[3-(1H-pyrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.921637
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5402617
• LogD (pH = 7.4): 2.540404
• Log P: 2.5404186
• Molar Refractivity: 89.6432 cm^3
• Polarizability: 34.523506 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.04
• LOG S: -4.02
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7