1-(4-tert-butylphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 347822
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N5/c1-16-17(14-25-27(16)5)13-24-21-7-6-8-22-20(21)15-26-28(22)19-11-9-18(10-12-19)23(2,3)4/h9-12,14-15,21,24H,6-8,13H2,1-5H3
• InChIKey: RMCFNSBQXPQFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(4-tert-butylphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6083392
• LogD (pH = 7.4): 3.327172
• Log P: 4.2672505
• Molar Refractivity: 127.2126 cm^3
• Polarizability: 44.567184 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.62
• LOG S: -5.84
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5