(1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 828658
• Molecular Formular: C21H17FN4O
• Molecular Mass: 360.3842832
• Monoisotopic Mass: 360.1386394
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1Nc1cc(nc3n1ncc3)c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C21H17FN4O/c22-15-7-5-13(6-8-15)17-12-20(26-19(24-17)9-10-23-26)25-21-16-4-2-1-3-14(16)11-18(21)27/h1-10,12,18,21,25,27H,11H2/t18-,21-/m1/s1
• InChIKey: ZGOHBUFGDVOAIO-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-indanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5845745
• LogD (pH = 7.4): 3.5846126
• Log P: 3.584613
• Molar Refractivity: 111.7562 cm^3
• Polarizability: 39.044464 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.57
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3