1-(3,5-dimethylphenyl)-N-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 381218
• Molecular Formular: C25H25FN4
• Molecular Mass: 400.4912032
• Monoisotopic Mass: 400.20632504
• SMILES: n1(c2c(cn1)C(NCc1nc3c(cc(cc3)F)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CNC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H25FN4/c1-16-10-17(2)12-21(11-16)30-25-5-3-4-24(22(25)15-28-30)27-14-20-8-6-18-13-19(26)7-9-23(18)29-20/h6-13,15,24,27H,3-5,14H2,1-2H3
• InChIKey: CRKVNKQFTHMIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-N-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-N-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,5-dimethylphenyl)-N-[(6-fluoro-2-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.27974
• LogD (pH = 7.4): 4.9833302
• Log P: 5.503444
• Molar Refractivity: 118.1915 cm^3
• Polarizability: 46.75499 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.56
• LOG S: -6.84
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4