3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 824848
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c24-18(16-11-21-23-7-2-6-20-17(16)23)22-8-5-14(12-22)9-13-3-1-4-15(10-13)19(25)26/h1-4,6-7,10-11,14H,5,8-9,12H2,(H,25,26)
• InChIKey: LUCJPLOJGSXXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 3-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-pyrrolidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49109516
• LogD (pH = 7.4): -1.1751667
• Log P: 1.9576908
• Molar Refractivity: 106.6102 cm^3
• Polarizability: 35.660316 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.99
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4