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

• ChemBase ID: 566864
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1nc(ccc1)C)CC(C2)(C)C
• Canonical SMILES: Cc1cccc(n1)CNC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C22H25FN4/c1-15-6-4-8-17(26-15)13-24-20-11-22(2,3)12-21-19(20)14-25-27(21)18-9-5-7-16(23)10-18/h4-10,14,20,24H,11-13H2,1-3H3
• InChIKey: NVHMTJOKVLMLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6448654
• LogD (pH = 7.4): 3.33677
• Log P: 3.8197107
• Molar Refractivity: 105.6461 cm^3
• Polarizability: 41.12484 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -5.8
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4