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

• ChemBase ID: 733059
• Molecular Formular: C13H16FN5O
• Molecular Mass: 277.2974432
• Monoisotopic Mass: 277.13388838
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H16FN5O/c1-7-6-10(14)4-5-11(7)17-13(20)15-8(2)12-16-9(3)18-19-12/h4-6,8H,1-3H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: NGOLZQWNFRNNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5078623
• LogD (pH = 7.4): 2.4984267
• Log P: 2.508277
• Molar Refractivity: 75.6714 cm^3
• Polarizability: 26.967619 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.81
• LOG S: -2.77
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3