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

• ChemBase ID: 409067
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(OC)cccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H24FN3O2/c1-29-22-12-5-2-7-16(22)13-14-23(28)26-19-9-6-11-20-17(19)15-25-27(20)21-10-4-3-8-18(21)24/h2-5,7-8,10,12,15,19H,6,9,11,13-14H2,1H3,(H,26,28)
• InChIKey: JQBQSQDALCWHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.020429
• LogD (pH = 7.4): 4.020504
• Log P: 4.020505
• Molar Refractivity: 110.5527 cm^3
• Polarizability: 42.46002 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -6.31
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5