1-[3-(cyclohexylsulfanyl)propyl]-3-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 697794
• Molecular Formular: C18H24FN5OS
• Molecular Mass: 377.4794632
• Monoisotopic Mass: 377.16855963
• SMILES: n1(c2cc(NC(=O)NCCCSC3CCCCC3)c(cc2)F)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCCCSC1CCCCC1
• InChI: InChI=1S/C18H24FN5OS/c19-16-8-7-14(24-12-21-22-13-24)11-17(16)23-18(25)20-9-4-10-26-15-5-2-1-3-6-15/h7-8,11-13,15H,1-6,9-10H2,(H2,20,23,25)
• InChIKey: WRMGJXIKECEJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexylsulfanyl)propyl]-3-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC Traditional name: 1-[3-(cyclohexylsulfanyl)propyl]-3-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]urea
• Synonyms: N-[3-(cyclohexylthio)propyl]-N'-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6463163
• LogD (pH = 7.4): 2.6464126
• Log P: 2.6464524
• Molar Refractivity: 115.8253 cm^3
• Polarizability: 39.288452 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.82
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7