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

• ChemBase ID: 314051
• Molecular Formular: C23H23F2N3O3
• Molecular Mass: 427.4438264
• Monoisotopic Mass: 427.17074805
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(c(cc1)OC)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O3/c1-30-21-9-6-14(10-22(21)31-2)11-23(29)27-18-4-3-5-19-16(18)13-26-28(19)20-8-7-15(24)12-17(20)25/h6-10,12-13,18H,3-5,11H2,1-2H3,(H,27,29)
• InChIKey: BUUVAUBIIRAULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.560891
• LogD (pH = 7.4): 3.560966
• Log P: 3.5609672
• Molar Refractivity: 112.6313 cm^3
• Polarizability: 42.849487 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -6.18
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4