N-[(2,5-difluorophenyl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 554170
• Molecular Formular: C20H18F3N3
• Molecular Mass: 357.3722296
• Monoisotopic Mass: 357.14528225
• SMILES: n1(c2c(cn1)C(NCc1c(ccc(c1)F)F)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCc2c1cnn2c1ccccc1F)F
• InChI: InChI=1S/C20H18F3N3/c21-14-8-9-16(22)13(10-14)11-24-18-5-3-7-19-15(18)12-25-26(19)20-6-2-1-4-17(20)23/h1-2,4,6,8-10,12,18,24H,3,5,7,11H2
• InChIKey: FTNOLOUABYULBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(2,5-difluorobenzyl)-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2173991
• LogD (pH = 7.4): 3.9367409
• Log P: 4.5228786
• Molar Refractivity: 95.1428 cm^3
• Polarizability: 35.914692 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.15
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4