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

• ChemBase ID: 541444
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)Cc1occc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccco1)C(n1cccn1)C
• InChI: InChI=1S/C12H13N5O2/c1-9(17-6-3-5-13-17)11-14-15-12(18)16(11)8-10-4-2-7-19-10/h2-7,9H,8H2,1H3,(H,15,18)
• InChIKey: JWCILLZNJGLGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.143068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1195369
• LogD (pH = 7.4): 1.1125476
• Log P: 1.1197366
• Molar Refractivity: 77.962 cm^3
• Polarizability: 25.218245 Å^3
• Polar Surface Area: 75.66 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: 0.92
• LOG S: -1.88
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4