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

• ChemBase ID: 534353
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)CCn1cccn1)C
• InChI: InChI=1S/C15H16FN5O/c1-11(12-3-5-13(16)6-4-12)21-14(18-19-15(21)22)7-10-20-9-2-8-17-20/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)/t11-/m1/s1
• InChIKey: DVNBDNSRVBUMTP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.497244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2868774
• LogD (pH = 7.4): 2.2866929
• Log P: 2.2870154
• Molar Refractivity: 90.4118 cm^3
• Polarizability: 29.754385 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.09
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 5