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

• ChemBase ID: 851026
• Molecular Formular: C22H20FN5O
• Molecular Mass: 389.4255032
• Monoisotopic Mass: 389.16518851
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1nc3c(c1)cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H20FN5O/c23-17-7-2-4-10-21(17)28-20-11-5-9-19(16(20)12-24-28)25-22(29)14-27-13-15-6-1-3-8-18(15)26-27/h1-4,6-8,10,12-13,19H,5,9,11,14H2,(H,25,29)
• InChIKey: UHLPNXLVBRYOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3769386
• LogD (pH = 7.4): 3.377028
• Log P: 3.37703
• Molar Refractivity: 119.2471 cm^3
• Polarizability: 42.41719 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -6.17
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4