2-{1-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]-1H-pyrazol-4-yl}ethan-1-ol

• ChemBase ID: 605760
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c1(nc2c(o1)ccc(n1ncc(c1)CCO)c2)c1cnccc1
• Canonical SMILES: OCCc1cnn(c1)c1ccc2c(c1)nc(o2)c1cccnc1
• InChI: InChI=1S/C17H14N4O2/c22-7-5-12-9-19-21(11-12)14-3-4-16-15(8-14)20-17(23-16)13-2-1-6-18-10-13/h1-4,6,8-11,22H,5,7H2
• InChIKey: XWKJEDGBRFKENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]-1H-pyrazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]pyrazol-4-yl}ethanol
• Synonyms: 2-[1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1H-pyrazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7279803
• LogD (pH = 7.4): 1.7340156
• Log P: 1.7340932
• Molar Refractivity: 95.6004 cm^3
• Polarizability: 34.521145 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -2.86
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4