3-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase ID: 857428
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c1(nnn(c1)CC(O)CO)c1cnc(nc1)c1ncccc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1cnc(nc1)c1ccccn1)O
• InChI: InChI=1S/C14H14N6O2/c21-9-11(22)7-20-8-13(18-19-20)10-5-16-14(17-6-10)12-3-1-2-4-15-12/h1-6,8,11,21-22H,7,9H2
• InChIKey: BZZZKILJOUUSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}propane-1,2-diol
• Synonyms: 3-[4-(2-pyridin-2-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857079
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.11162164
• LogD (pH = 7.4): 0.11166338
• Log P: 0.111664064
• Molar Refractivity: 99.8839 cm^3
• Polarizability: 31.507559 Å^3
• Polar Surface Area: 109.84 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: -0.86
• LOG S: -1.95
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5