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

• ChemBase ID: 740535
• Molecular Formular: C22H17F2N3O
• Molecular Mass: 377.3866864
• Monoisotopic Mass: 377.13396862
• SMILES: n1(c2c(cn1)C(NC(=O)C#Cc1ccccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H17F2N3O/c23-16-10-11-21(18(24)13-16)27-20-8-4-7-19(17(20)14-25-27)26-22(28)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,13-14,19H,4,7-8H2,(H,26,28)
• InChIKey: UTDDMILKVSJZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3091135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4174433
• LogD (pH = 7.4): 4.417514
• Log P: 4.417519
• Molar Refractivity: 100.7876 cm^3
• Polarizability: 38.507584 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: 4.47
• LOG S: -7.35
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4