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

• ChemBase ID: 313603
• Molecular Formular: C22H20F3N3O
• Molecular Mass: 399.4089096
• Monoisotopic Mass: 399.15584694
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1cc(F)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)CCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H20F3N3O/c23-15-4-1-3-14(9-15)7-8-22(29)27-20-5-2-6-21-19(20)13-26-28(21)18-11-16(24)10-17(25)12-18/h1,3-4,9-13,20H,2,5-8H2,(H,27,29)
• InChIKey: YFEYYHYHZJKJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4634995
• LogD (pH = 7.4): 4.463579
• Log P: 4.46358
• Molar Refractivity: 104.5223 cm^3
• Polarizability: 39.317833 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -7.13
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5