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

• ChemBase ID: 848950
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)CCC1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCN1CCCC1=O
• InChI: InChI=1S/C20H22F2N4O2/c21-13-6-7-18(15(22)11-13)26-17-4-1-3-16(14(17)12-23-26)24-19(27)8-10-25-9-2-5-20(25)28/h6-7,11-12,16H,1-5,8-10H2,(H,24,27)
• InChIKey: FPMHYCQEXLXUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6243021
• LogD (pH = 7.4): 1.6243773
• Log P: 1.6243783
• Molar Refractivity: 100.2779 cm^3
• Polarizability: 37.95266 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5