N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 389951
• Molecular Formular: C24H26FN5
• Molecular Mass: 403.4951432
• Monoisotopic Mass: 403.21722408
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1nc3c([nH]1)cc(cc3)F)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C24H26FN5/c1-15-4-7-17(8-5-15)30-22-12-24(2,3)11-21(18(22)13-27-30)26-14-23-28-19-9-6-16(25)10-20(19)29-23/h4-10,13,21,26H,11-12,14H2,1-3H3,(H,28,29)
• InChIKey: KVSGTVCDCHUJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.085043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7923632
• LogD (pH = 7.4): 4.3848057
• Log P: 4.697387
• Molar Refractivity: 117.0124 cm^3
• Polarizability: 46.354 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -6.26
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4