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

• ChemBase ID: 414864
• Molecular Formular: C24H22F2N4O2
• Molecular Mass: 436.4538864
• Monoisotopic Mass: 436.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)c3c(C1)cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C24H22F2N4O2/c25-16-8-9-22(19(26)12-16)30-21-7-3-6-20(18(21)13-27-30)28-23(31)10-11-29-14-15-4-1-2-5-17(15)24(29)32/h1-2,4-5,8-9,12-13,20H,3,6-7,10-11,14H2,(H,28,31)
• InChIKey: XUQMXKZKINLJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.002701
• LogD (pH = 7.4): 3.0027761
• Log P: 3.002777
• Molar Refractivity: 116.6077 cm^3
• Polarizability: 43.599174 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: 3.55
• LOG S: -6.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5