2-{3-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 315811
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(nc(cc(n1)OC)OC)c1cc(c2nn(cc2)CCO)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C17H18N4O3/c1-23-15-11-16(24-2)19-17(18-15)13-5-3-4-12(10-13)14-6-7-21(20-14)8-9-22/h3-7,10-11,22H,8-9H2,1-2H3
• InChIKey: YRBHCCZWJRSYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]pyrazol-1-yl}ethanol
• Synonyms: 2-{3-[3-(4,6-dimethoxy-2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.39936
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9523714
• LogD (pH = 7.4): 2.9534793
• Log P: 2.9534936
• Molar Refractivity: 111.6467 cm^3
• Polarizability: 35.831333 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -3.96
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6