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

• ChemBase ID: 696031
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CN)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](n1c(CN)n[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C12H16N4O/c1-2-10(9-6-4-3-5-7-9)16-11(8-13)14-15-12(16)17/h3-7,10H,2,8,13H2,1H3,(H,15,17)/t10-/m0/s1
• InChIKey: VDGUEPJZKOXGDC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.976985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5721208
• LogD (pH = 7.4): 1.0428082
• Log P: 1.4032583
• Molar Refractivity: 64.9774 cm^3
• Polarizability: 25.243292 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -2.04
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4