N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 485921
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(F)(F)F)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCC(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-12-5-3-7-16(13(12)2)25-17-8-4-6-15(14(17)11-23-25)24-18(26)9-10-19(20,21)22/h3,5,7,11,15H,4,6,8-10H2,1-2H3,(H,24,26)
• InChIKey: CNDXLLNMGWXUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.118594
• LogD (pH = 7.4): 4.118673
• Log P: 4.1186748
• Molar Refractivity: 94.6438 cm^3
• Polarizability: 35.24768 Å^3
• Polar Surface Area: 46.92 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: 3.16
• LOG S: -6.29
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4