5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 640293
• Molecular Formular: C23H30FN5O
• Molecular Mass: 411.5156032
• Monoisotopic Mass: 411.24343883
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(cc2)F)CC1)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30FN5O/c1-26-21-9-8-19(16-20(21)22(25-26)23(30)29-10-2-3-11-29)28-14-12-27(13-15-28)18-6-4-17(24)5-7-18/h4-7,19H,2-3,8-16H2,1H3
• InChIKey: GUNJDMIVEKRVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 5-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8225707
• LogD (pH = 7.4): 2.497223
• Log P: 2.9100637
• Molar Refractivity: 128.6772 cm^3
• Polarizability: 43.428043 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -5.08
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3