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

• ChemBase ID: 618554
• Molecular Formular: C24H26FN3O3
• Molecular Mass: 423.4799432
• Monoisotopic Mass: 423.19581993
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1cc(c(cc1)OC)OC)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CCCc3c2cnn3c2ccccc2F)ccc1OC
• InChI: InChI=1S/C24H26FN3O3/c1-30-22-12-10-16(14-23(22)31-2)11-13-24(29)27-19-7-5-9-20-17(19)15-26-28(20)21-8-4-3-6-18(21)25/h3-4,6,8,10,12,14-15,19H,5,7,9,11,13H2,1-2H3,(H,27,29)
• InChIKey: SVZIPVQXIYQKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8627577
• LogD (pH = 7.4): 3.8628328
• Log P: 3.8628337
• Molar Refractivity: 117.0159 cm^3
• Polarizability: 44.986633 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -6.12
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5