N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-oxopentanamide

• ChemBase ID: 716317
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: n1(c2c(cn1)C(NC(=O)C(=O)CC(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CC(CC(=O)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H21F2N3O2/c1-11(2)6-18(25)19(26)23-16-4-3-5-17-15(16)10-22-24(17)14-8-12(20)7-13(21)9-14/h7-11,16H,3-6H2,1-2H3,(H,23,26)
• InChIKey: ZJAIFXIGIIOGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-oxopentanamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-2-oxopentanamide
• Synonyms: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.001311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7632315
• LogD (pH = 7.4): 3.7632158
• Log P: 3.763313
• Molar Refractivity: 94.1055 cm^3
• Polarizability: 35.67631 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.51
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5