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

• ChemBase ID: 794309
• Molecular Formular: C24H23FN4O2
• Molecular Mass: 418.4634232
• Monoisotopic Mass: 418.18050422
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(N3C(=O)CCC3)ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C24H23FN4O2/c25-19-8-1-2-10-22(19)29-21-11-4-9-20(18(21)15-26-29)27-24(31)16-6-3-7-17(14-16)28-13-5-12-23(28)30/h1-3,6-8,10,14-15,20H,4-5,9,11-13H2,(H,27,31)
• InChIKey: PABIUTWIDPBFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0821455
• LogD (pH = 7.4): 3.0822208
• Log P: 3.0822217
• Molar Refractivity: 116.3113 cm^3
• Polarizability: 43.886906 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: 4.09
• LOG S: -6.8
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4