N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 648688
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCN1OCCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCN1CCCCO1
• InChI: InChI=1S/C22H29FN4O2/c1-22(2)13-19(25-21(28)9-11-26-10-3-4-12-29-26)18-15-24-27(20(18)14-22)17-7-5-16(23)6-8-17/h5-8,15,19H,3-4,9-14H2,1-2H3,(H,25,28)
• InChIKey: NTGKYKQONJSBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.633076
• LogD (pH = 7.4): 2.6337
• Log P: 2.6337078
• Molar Refractivity: 110.4119 cm^3
• Polarizability: 42.88977 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5