N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 463952
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C19H21FN4O2/c1-23-7-8-24-18(23)16(12-22-24)17(25)21-13-19(5-9-26-10-6-19)14-3-2-4-15(20)11-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,25)
• InChIKey: GDYDOBJQOGZKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2359514
• LogD (pH = 7.4): 2.2359512
• Log P: 2.2359517
• Molar Refractivity: 106.6294 cm^3
• Polarizability: 35.897247 Å^3
• Polar Surface Area: 60.56 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: 1.64
• LOG S: -3.19
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4