{4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase ID: 461770
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12n(nc(c1)C(=O)N1CC(Cc3ccc(cc3)CO)CC1)c(cc(n2)C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-9-15(2)25-20(22-14)11-19(23-25)21(27)24-8-7-18(12-24)10-16-3-5-17(13-26)6-4-16/h3-6,9,11,18,26H,7-8,10,12-13H2,1-2H3
• InChIKey: LYBRSXMHIGAKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• Synonyms: [4-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2495358
• LogD (pH = 7.4): 2.2495399
• Log P: 2.24954
• Molar Refractivity: 115.5391 cm^3
• Polarizability: 39.286034 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.49
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4