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

• ChemBase ID: 477286
• Molecular Formular: C23H21FN4O
• Molecular Mass: 388.4374432
• Monoisotopic Mass: 388.16993953
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c[nH]c3c1cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H21FN4O/c24-18-7-2-4-10-22(18)28-21-11-5-9-20(17(21)14-26-28)27-23(29)12-15-13-25-19-8-3-1-6-16(15)19/h1-4,6-8,10,13-14,20,25H,5,9,11-12H2,(H,27,29)
• InChIKey: AESWWPSQGGZEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8322935
• LogD (pH = 7.4): 3.8323686
• Log P: 3.8323696
• Molar Refractivity: 110.575 cm^3
• Polarizability: 43.3057 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -6.44
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4