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

• ChemBase ID: 357331
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(c(cc1)OC)OC)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H22FN3O3/c1-28-20-11-10-14(12-21(20)29-2)22(27)25-17-7-5-9-18-15(17)13-24-26(18)19-8-4-3-6-16(19)23/h3-4,6,8,10-13,17H,5,7,9H2,1-2H3,(H,25,27)
• InChIKey: WIIFHHAHQYCEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4380236
• LogD (pH = 7.4): 3.438099
• Log P: 3.4380999
• Molar Refractivity: 108.3635 cm^3
• Polarizability: 41.097683 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -5.8
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3