2-{5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 317596
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(c(cc1)C)C)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc(c(c1)C)C)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C20H23N5O2/c1-12-3-6-15(9-13(12)2)25-20(23-19(24-25)11-18(22)27)17(21)10-14-4-7-16(26)8-5-14/h3-9,17,26H,10-11,21H2,1-2H3,(H2,22,27)/t17-/m0/s1
• InChIKey: GMBFIXUVWOQQKK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.213577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.52571493
• LogD (pH = 7.4): 2.2512312
• Log P: 3.0708034
• Molar Refractivity: 105.3611 cm^3
• Polarizability: 40.264217 Å^3
• Polar Surface Area: 120.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.17
• LOG S: -3.14
• Polar Surface Area: 120.05 Å^2
• Rotatable Bonds: 6