1-(4-fluorophenyl)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

• ChemBase ID: 403381
• Molecular Formular: C20H16F2N4O
• Molecular Mass: 366.3640464
• Monoisotopic Mass: 366.12921759
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)F)O)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)C(CNc1cc(nc2n1ncc2)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H16F2N4O/c21-15-5-1-13(2-6-15)17-11-20(26-19(25-17)9-10-24-26)23-12-18(27)14-3-7-16(22)8-4-14/h1-11,18,23,27H,12H2
• InChIKey: AAAGGJKMDWHWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethanol
• Synonyms: 1-(4-fluorophenyl)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6276205
• LogD (pH = 7.4): 3.6276588
• Log P: 3.6276596
• Molar Refractivity: 108.9928 cm^3
• Polarizability: 37.675243 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.81
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5