3-butyl-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 560917
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(c(=O)[nH]nc1CCCC)Cc1cc(ccc1)C
• Canonical SMILES: CCCCc1n[nH]c(=O)n1Cc1cccc(c1)C
• InChI: InChI=1S/C14H19N3O/c1-3-4-8-13-15-16-14(18)17(13)10-12-7-5-6-11(2)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,18)
• InChIKey: GPVOHMKEEHITOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-butyl-4-[(3-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-butyl-4-(3-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.507688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4913814
• LogD (pH = 7.4): 3.491072
• Log P: 3.4913852
• Molar Refractivity: 71.545 cm^3
• Polarizability: 27.321207 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.9
• LOG S: -4.33
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 5