3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 578413
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1(c(=O)[nH]nc1CCN)[C@H](c1ccccc1)CC
• Canonical SMILES: NCCc1n[nH]c(=O)n1[C@H](c1ccccc1)CC
• InChI: InChI=1S/C13H18N4O/c1-2-11(10-6-4-3-5-7-10)17-12(8-9-14)15-16-13(17)18/h3-7,11H,2,8-9,14H2,1H3,(H,16,18)/t11-/m0/s1
• InChIKey: HACCUAIJHAUQDU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2444245
• LogD (pH = 7.4): 0.11718468
• Log P: 1.4048193
• Molar Refractivity: 69.6768 cm^3
• Polarizability: 27.08388 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.23
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 5