N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 362759
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1(cnnc1)c1ccc(C(=O)N[C@H]([C@@H](c2ccccc2)O)C)cc1
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H18N4O2/c1-13(17(23)14-5-3-2-4-6-14)21-18(24)15-7-9-16(10-8-15)22-11-19-20-12-22/h2-13,17,23H,1H3,(H,21,24)/t13-,17-/m0/s1
• InChIKey: BPIJTWKQWREFGC-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.860919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3608521
• LogD (pH = 7.4): 1.3609864
• Log P: 1.3609883
• Molar Refractivity: 103.1916 cm^3
• Polarizability: 35.096935 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.82
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5