2-chloro-6-fluoro-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

• ChemBase ID: 564491
• Molecular Formular: C20H16ClF2N3O
• Molecular Mass: 387.8103464
• Monoisotopic Mass: 387.09499627
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(Cl)cccc1F)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C20H16ClF2N3O/c21-13-5-3-7-15(23)19(13)20(27)25-16-8-4-10-17-12(16)11-24-26(17)18-9-2-1-6-14(18)22/h1-3,5-7,9,11,16H,4,8,10H2,(H,25,27)
• InChIKey: KRKPCQYZSGVBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide
• IUPAC Traditional name: 2-chloro-6-fluoro-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
• Synonyms: 2-chloro-6-fluoro-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.113195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5001125
• LogD (pH = 7.4): 4.5001807
• Log P: 4.500189
• Molar Refractivity: 100.4583 cm^3
• Polarizability: 37.660698 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -6.52
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3