2-[1-(4-aminopyridin-3-yl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase ID: 519448
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1(ncc(c1)CCO)c1c(N)ccnc1
• Canonical SMILES: OCCc1cnn(c1)c1cnccc1N
• InChI: InChI=1S/C10H12N4O/c11-9-1-3-12-6-10(9)14-7-8(2-4-15)5-13-14/h1,3,5-7,15H,2,4H2,(H2,11,12)
• InChIKey: GAQOJHZXFWUXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-aminopyridin-3-yl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(4-aminopyridin-3-yl)pyrazol-4-yl]ethanol
• Synonyms: 2-[1-(4-aminopyridin-3-yl)-1H-pyrazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.732942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4492276
• LogD (pH = 7.4): -1.3034115
• Log P: -0.4662226
• Molar Refractivity: 58.5341 cm^3
• Polarizability: 21.869007 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.2
• LOG S: -0.86
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 3