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

• ChemBase ID: 598290
• Molecular Formular: C19H20F2N4O2
• Molecular Mass: 374.3845064
• Monoisotopic Mass: 374.15543234
• SMILES: n1(c2c(cn1)C(NC(=O)CN1C(=O)CCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CN1CCCC1=O
• InChI: InChI=1S/C19H20F2N4O2/c20-12-7-13(21)9-14(8-12)25-17-4-1-3-16(15(17)10-22-25)23-18(26)11-24-6-2-5-19(24)27/h7-10,16H,1-6,11H2,(H,23,26)
• InChIKey: XDAKZCXEHJZQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.494862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3872851
• LogD (pH = 7.4): 1.3873615
• Log P: 1.3873656
• Molar Refractivity: 95.5785 cm^3
• Polarizability: 36.123226 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4