[5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)furan-2-yl]methanol

• ChemBase ID: 635427
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H29N3O2/c1-23(2,3)16-7-9-17(10-8-16)26-22-6-4-5-21(20(22)14-25-26)24-13-18-11-12-19(15-27)28-18/h7-12,14,21,24,27H,4-6,13,15H2,1-3H3
• InChIKey: STRAPKPARAINKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)furan-2-yl]methanol
• Synonyms: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-furyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8628775
• LogD (pH = 7.4): 3.4933379
• Log P: 3.8527272
• Molar Refractivity: 112.2438 cm^3
• Polarizability: 43.533577 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -5.05
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6