(3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase ID: 866107
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)c(cc(n2)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C20H21FN4O2/c1-12-9-13(2)25-19(22-12)10-17(23-25)20(27)24-8-7-16(18(26)11-24)14-3-5-15(21)6-4-14/h3-6,9-10,16,18,26H,7-8,11H2,1-2H3/t16-,18+/m0/s1
• InChIKey: VTPGZWOJGQHTQH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(4-fluorophenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-(4-fluorophenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.472292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.084684
• LogD (pH = 7.4): 2.084688
• Log P: 2.0846882
• Molar Refractivity: 110.3011 cm^3
• Polarizability: 37.15116 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.99
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2