4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 470551
• Molecular Formular: C27H30FN3O
• Molecular Mass: 431.5450032
• Monoisotopic Mass: 431.23729082
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1ccc(C#CC(O)(C)C)cc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H30FN3O/c1-26(2)15-24(29-17-20-7-5-19(6-8-20)13-14-27(3,4)32)23-18-30-31(25(23)16-26)22-11-9-21(28)10-12-22/h5-12,18,24,29,32H,15-17H2,1-4H3
• InChIKey: PSWKUAXTLWIDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• Synonyms: 4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.271215
• LogD (pH = 7.4): 3.8419821
• Log P: 5.228187
• Molar Refractivity: 125.2385 cm^3
• Polarizability: 48.979034 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.37
• LOG S: -7.45
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6