(2S)-2-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-3-hydroxypropanoic acid

• ChemBase ID: 553579
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1(nnc(c1)c1cnc(nc1)C1CCCCC1)[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@H](n1nnc(c1)c1cnc(nc1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c21-9-13(15(22)23)20-8-12(18-19-20)11-6-16-14(17-7-11)10-4-2-1-3-5-10/h6-8,10,13,21H,1-5,9H2,(H,22,23)/t13-/m0/s1
• InChIKey: INWAJMLTKYCLDH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[4-(2-cyclohexylpyrimidin-5-yl)-1,2,3-triazol-1-yl]-3-hydroxypropanoic acid
• Synonyms: (2S)-2-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-3-hydroxypropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1008987
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9606483
• LogD (pH = 7.4): -2.0915744
• Log P: 1.4235364
• Molar Refractivity: 92.6957 cm^3
• Polarizability: 32.368156 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.46
• LOG S: -1.51
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5