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

• ChemBase ID: 471022
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: n1(c(=O)[nH]nc1CN)[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: NCc1n[nH]c(=O)n1[C@@H](c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H13ClN4O/c1-7(8-2-4-9(12)5-3-8)16-10(6-13)14-15-11(16)17/h2-5,7H,6,13H2,1H3,(H,15,17)/t7-/m1/s1
• InChIKey: AQARFKFUPXPAHR-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.977489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49060333
• LogD (pH = 7.4): 1.1243287
• Log P: 1.4847807
• Molar Refractivity: 65.2582 cm^3
• Polarizability: 25.298052 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.35
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 3