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

• ChemBase ID: 729252
• Molecular Formular: C14H18FN5OS
• Molecular Mass: 323.3890232
• Monoisotopic Mass: 323.12160944
• SMILES: n1(c2cc(NC(=O)NCCSCCC)c(cc2)F)cnnc1
• Canonical SMILES: CCCSCCNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C14H18FN5OS/c1-2-6-22-7-5-16-14(21)19-13-8-11(3-4-12(13)15)20-9-17-18-10-20/h3-4,8-10H,2,5-7H2,1H3,(H2,16,19,21)
• InChIKey: MSJMVVQPXGTCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6142868
• LogD (pH = 7.4): 1.6143831
• Log P: 1.614423
• Molar Refractivity: 99.3231 cm^3
• Polarizability: 32.66857 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: 2.11
• LOG S: -3.36
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7