3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 818643
• Molecular Formular: C22H26FN5O
• Molecular Mass: 395.4731432
• Monoisotopic Mass: 395.2121387
• SMILES: n1(c(n[nH]c1=O)CN1CCN(c2c(c(ccc2)C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(n[nH]c1=O)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H26FN5O/c1-16-5-3-8-20(17(16)2)27-11-9-26(10-12-27)15-21-24-25-22(29)28(21)14-18-6-4-7-19(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: DYKFAGRGUVRQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-[(3-fluorophenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(3-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7172394
• LogD (pH = 7.4): 4.1739507
• Log P: 4.187574
• Molar Refractivity: 112.9513 cm^3
• Polarizability: 42.120354 Å^3
• Polar Surface Area: 51.18 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: 3.81
• LOG S: -5.34
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5