3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 623794
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H18FN5O/c1-9-14(10(2)19-18-9)8-15-20-21-16(23)22(15)11(3)12-4-6-13(17)7-5-12/h4-7,11H,8H2,1-3H3,(H,18,19)(H,21,23)/t11-/m1/s1
• InChIKey: OGACPIWUMDXVLN-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.09483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.413868
• LogD (pH = 7.4): 2.4161732
• Log P: 2.417023
• Molar Refractivity: 85.4606 cm^3
• Polarizability: 31.506851 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.53
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4