N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 784614
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-13-22-23(20(27)24(13)15-8-3-2-4-9-15)12-18(26)21-19-16-10-6-5-7-14(16)11-17(19)25/h2-10,17,19,25H,11-12H2,1H3,(H,21,26)/t17-,19+/m0/s1
• InChIKey: WQKPXGKRNARPHV-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7187805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6339626
• LogD (pH = 7.4): 1.6339608
• Log P: 1.6339626
• Molar Refractivity: 99.095 cm^3
• Polarizability: 38.089123 Å^3
• Polar Surface Area: 85.24 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: 0.53
• LOG S: -2.31
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 4