3-(2-aminoethyl)-4-(2-phenoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 623885
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1(c(=O)[nH]nc1CCN)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C16H16N4O2/c17-11-10-15-18-19-16(21)20(15)13-8-4-5-9-14(13)22-12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H,19,21)
• InChIKey: OZNZCIXNWCVDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-(2-phenoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-(2-phenoxyphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-(2-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74493206
• LogD (pH = 7.4): 0.6227145
• Log P: 1.7155044
• Molar Refractivity: 82.1398 cm^3
• Polarizability: 31.874567 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.65
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 5