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

• ChemBase ID: 843758
• Molecular Formular: C22H20F3N3O
• Molecular Mass: 399.4089096
• Monoisotopic Mass: 399.15584694
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(c(ccc1F)F)F)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1c(F)ccc(c1F)F)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H20F3N3O/c1-12-5-3-7-18(13(12)2)28-19-8-4-6-17(14(19)11-26-28)27-22(29)20-15(23)9-10-16(24)21(20)25/h3,5,7,9-11,17H,4,6,8H2,1-2H3,(H,27,29)
• InChIKey: MYGQTGRFFVNSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.19256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.065608
• LogD (pH = 7.4): 5.065626
• Log P: 5.065689
• Molar Refractivity: 105.9523 cm^3
• Polarizability: 38.958893 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -7.29
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3