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

• ChemBase ID: 316429
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c(c2cc(c3ccc(C(CN4CCOCC4)O)cc3)ccc2)cc[nH]1
• Canonical SMILES: OC(c1ccc(cc1)c1cccc(c1)c1cc[nH]n1)CN1CCOCC1
• InChI: InChI=1S/C21H23N3O2/c25-21(15-24-10-12-26-13-11-24)17-6-4-16(5-7-17)18-2-1-3-19(14-18)20-8-9-22-23-20/h1-9,14,21,25H,10-13,15H2,(H,22,23)
• InChIKey: BRPBCCMERDJCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-ol
• IUPAC Traditional name: 2-(morpholin-4-yl)-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethanol
• Synonyms: 2-(4-morpholinyl)-1-[3'-(1H-pyrazol-3-yl)-4-biphenylyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6774573
• LogD (pH = 7.4): 2.9409263
• Log P: 3.0502923
• Molar Refractivity: 103.2255 cm^3
• Polarizability: 42.264988 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -3.52
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5