4-(2-phenylethyl)-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 315511
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1(c(n[nH]c1=O)c1nccnc1)CCc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1CCc1ccccc1)c1cnccn1
• InChI: InChI=1S/C14H13N5O/c20-14-18-17-13(12-10-15-7-8-16-12)19(14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,20)
• InChIKey: WFVVOMVVSLAVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2-phenylethyl)-5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2-phenylethyl)-5-pyrazin-2-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.733427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4816084
• LogD (pH = 7.4): 1.4797727
• Log P: 1.4816319
• Molar Refractivity: 73.4146 cm^3
• Polarizability: 27.8388 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.63
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4