N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase ID: 663936
• Molecular Formular: C24H31FN4O2
• Molecular Mass: 426.5269432
• Monoisotopic Mass: 426.24310447
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCCN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCCN1CCCCC1=O
• InChI: InChI=1S/C24H31FN4O2/c1-24(2)14-20(27-22(30)6-5-13-28-12-4-3-7-23(28)31)19-16-26-29(21(19)15-24)18-10-8-17(25)9-11-18/h8-11,16,20H,3-7,12-15H2,1-2H3,(H,27,30)
• InChIKey: MUBHWQLRPNFAPO-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]-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide
• Synonyms: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8018963
• LogD (pH = 7.4): 2.8019714
• Log P: 2.8019724
• Molar Refractivity: 118.4412 cm^3
• Polarizability: 45.565414 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -5.67
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6