(2S)-3-(4-hydroxyphenyl)-2-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]formamido}propanamide

• ChemBase ID: 698765
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: n1(c2ncc(C(=O)N[C@H](C(=O)N)Cc3ccc(cc3)O)cc2)cnnc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(nc1)n1cnnc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H16N6O3/c18-16(25)14(7-11-1-4-13(24)5-2-11)22-17(26)12-3-6-15(19-8-12)23-9-20-21-10-23/h1-6,8-10,14,24H,7H2,(H2,18,25)(H,22,26)/t14-/m0/s1
• InChIKey: OJVXGCOKMVHGGX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[6-(1,2,4-triazol-4-yl)pyridin-3-yl]formamido}propanamide
• Synonyms: N-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503952
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.18083145
• LogD (pH = 7.4): -0.18376438
• Log P: -0.1803739
• Molar Refractivity: 105.3549 cm^3
• Polarizability: 34.801334 Å^3
• Polar Surface Area: 136.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.3
• LOG S: -2.24
• Polar Surface Area: 136.02 Å^2
• Rotatable Bonds: 6