(2S)-3-(1H-indol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propanoic acid

• ChemBase ID: 820953
• Molecular Formular: C16H13N5O2S
• Molecular Mass: 339.37172
• Monoisotopic Mass: 339.07899568
• SMILES: n1(nnc(c1)c1nccs1)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)c1nccs1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H13N5O2S/c22-16(23)14(7-10-8-18-12-4-2-1-3-11(10)12)21-9-13(19-20-21)15-17-5-6-24-15/h1-6,8-9,14,18H,7H2,(H,22,23)/t14-/m0/s1
• InChIKey: ZHTWZDHCWRBYKQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]propanoic acid
• Synonyms: (2S)-3-(1H-indol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.228716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5987734
• LogD (pH = 7.4): -0.12304477
• Log P: 2.8914793
• Molar Refractivity: 109.5404 cm^3
• Polarizability: 35.171818 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -3.33
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5