1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-indazol-3-yl)ethan-1-one

• ChemBase ID: 637281
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: n1c(CC(=O)N2CC(OCC2)Cc2cc(F)ccc2)c2c([nH]1)cccc2
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H20FN3O2/c21-15-5-3-4-14(10-15)11-16-13-24(8-9-26-16)20(25)12-19-17-6-1-2-7-18(17)22-23-19/h1-7,10,16H,8-9,11-13H2,(H,22,23)
• InChIKey: YQINBUAJTNCKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-indazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-indazol-3-yl)ethanone
• Synonyms: 3-{2-[2-(3-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9574108
• LogD (pH = 7.4): 2.957398
• Log P: 2.9574187
• Molar Refractivity: 96.953 cm^3
• Polarizability: 37.94168 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -4.72
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4