1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 687710
• Molecular Formular: C13H13F2N3
• Molecular Mass: 249.2592264
• Monoisotopic Mass: 249.10775387
• SMILES: n1(c2c(cn1)C(N)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2N
• InChI: InChI=1S/C13H13F2N3/c14-8-4-9(15)6-10(5-8)18-13-3-1-2-12(16)11(13)7-17-18/h4-7,12H,1-3,16H2
• InChIKey: VMKVMRZBELXSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.21
• LOG S: -1.9
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 65.5392 cm^3
• Polarizability: 24.825735 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74609715
• LogD (pH = 7.4): 0.31872997
• Log P: 2.2231233