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

• ChemBase ID: 446942
• Molecular Formular: C22H18FN3O
• Molecular Mass: 359.3962232
• Monoisotopic Mass: 359.14339043
• SMILES: n1(c2c(cn1)C(NC(=O)C#Cc1ccccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)C#Cc1ccccc1
• InChI: InChI=1S/C22H18FN3O/c23-18-9-4-5-11-21(18)26-20-12-6-10-19(17(20)15-24-26)25-22(27)14-13-16-7-2-1-3-8-16/h1-5,7-9,11,15,19H,6,10,12H2,(H,25,27)
• InChIKey: KIIDHBFFDLVTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.274741
• LogD (pH = 7.4): 4.2748156
• Log P: 4.2748175
• Molar Refractivity: 100.5712 cm^3
• Polarizability: 38.83376 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -6.98
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4