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

• ChemBase ID: 488035
• Molecular Formular: C18H21F2N3O
• Molecular Mass: 333.3756464
• Monoisotopic Mass: 333.16526875
• SMILES: n1(c2c(cn1)C(NC1CCOCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC1CCOCC1
• InChI: InChI=1S/C18H21F2N3O/c19-12-8-13(20)10-15(9-12)23-18-3-1-2-17(16(18)11-21-23)22-14-4-6-24-7-5-14/h8-11,14,17,22H,1-7H2
• InChIKey: KSIONHRBSJBCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,5-difluorophenyl)-N-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5487913
• LogD (pH = 7.4): 0.5827274
• Log P: 2.6168897
• Molar Refractivity: 88.7893 cm^3
• Polarizability: 33.9977 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 3