3-{4-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase ID: 325265
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: n1nc(cn1CC(O)CO)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1ccc(cc1)Oc1ncccn1)O
• InChI: InChI=1S/C15H15N5O3/c21-10-12(22)8-20-9-14(18-19-20)11-2-4-13(5-3-11)23-15-16-6-1-7-17-15/h1-7,9,12,21-22H,8,10H2
• InChIKey: ZDSCOPSDMGRNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-[4-(pyrimidin-2-yloxy)phenyl]-1,2,3-triazol-1-yl}propane-1,2-diol
• Synonyms: 3-{4-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858047
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9884294
• LogD (pH = 7.4): 0.98843145
• Log P: 0.98843163
• Molar Refractivity: 93.1885 cm^3
• Polarizability: 32.452854 Å^3
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.17
• LOG S: -2.65
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 6