2-[3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 482841
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n1c(ccn1CCO)c1cc(c2c3c(occ3)ccn2)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1nccc2c1cco2
• InChI: InChI=1S/C18H15N3O2/c22-10-9-21-8-5-16(20-21)13-2-1-3-14(12-13)18-15-6-11-23-17(15)4-7-19-18/h1-8,11-12,22H,9-10H2
• InChIKey: HOLHWBJODFVXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7138524
• LogD (pH = 7.4): 2.718546
• Log P: 2.7186062
• Molar Refractivity: 97.4663 cm^3
• Polarizability: 36.838 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.84
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 4