3-(aminomethyl)-4-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 564117
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1(c(=O)[nH]nc1CN)[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](n1c(CN)n[nH]c1=O)C
• InChI: InChI=1S/C12H16N4O2/c1-8(9-3-5-10(18-2)6-4-9)16-11(7-13)14-15-12(16)17/h3-6,8H,7,13H2,1-2H3,(H,15,17)/t8-/m1/s1
• InChIKey: RYMOLMJFRWITLS-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.977489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2523192
• LogD (pH = 7.4): 0.3626128
• Log P: 0.72306466
• Molar Refractivity: 66.9166 cm^3
• Polarizability: 25.9343 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: 0.73
• LOG S: -1.64
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4