(2S,3R)-3-hydroxy-2-[4-(2-phenylphenyl)-1H-1,2,3-triazol-1-yl]butanoic acid

• ChemBase ID: 758516
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(nnc(c1)c1c(c2ccccc2)cccc1)[C@H](C(=O)O)[C@H](O)C
• Canonical SMILES: C[C@H]([C@H](n1nnc(c1)c1ccccc1c1ccccc1)C(=O)O)O
• InChI: InChI=1S/C18H17N3O3/c1-12(22)17(18(23)24)21-11-16(19-20-21)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-12,17,22H,1H3,(H,23,24)/t12-,17+/m1/s1
• InChIKey: ZKEYVGLTCYQMNM-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-[4-(2-phenylphenyl)-1H-1,2,3-triazol-1-yl]butanoic acid
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-[4-(2-phenylphenyl)-1,2,3-triazol-1-yl]butanoic acid
• Synonyms: (2S,3R)-2-(4-biphenyl-2-yl-1H-1,2,3-triazol-1-yl)-3-hydroxybutanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.97
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.12

JChem

• Molar Refractivity: 99.7598 cm^3
• Polarizability: 36.667164 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.0510902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6564224
• LogD (pH = 7.4): -0.012107842
• Log P: 3.1169436