4-benzyl-1-(pent-2-yn-1-yl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 370180
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC#CCC)Cc1ccccc1
• Canonical SMILES: CCC#CCn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H24N4O/c1-2-3-7-14-23-19(24)22(15-16-8-5-4-6-9-16)18(21-23)17-10-12-20-13-11-17/h4-6,8-9,17,20H,2,10-15H2,1H3
• InChIKey: MWMAALFFUVFOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(pent-2-yn-1-yl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-2-(pent-2-yn-1-yl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-2-pent-2-yn-1-yl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0024852245
• LogD (pH = 7.4): 0.6558837
• Log P: 3.2246265
• Molar Refractivity: 95.6852 cm^3
• Polarizability: 36.309048 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.71
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 6