N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]oxane-4-carboxamide

• ChemBase ID: 657046
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)C1CCOCC1)(C)C
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O2/c1-21(2)11-18(24-20(26)14-6-8-27-9-7-14)17-13-23-25(19(17)12-21)16-5-3-4-15(22)10-16/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3,(H,24,26)
• InChIKey: GYWRRLQVZAJTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.907264
• LogD (pH = 7.4): 2.9073389
• Log P: 2.9073398
• Molar Refractivity: 102.541 cm^3
• Polarizability: 39.52532 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -5.32
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3