6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 445918
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c12c(cnn1cc(cn2)CN1CCC(Cc2nc(on2)C)CC1)C(=O)O
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C17H20N6O3/c1-11-20-15(21-26-11)6-12-2-4-22(5-3-12)9-13-7-18-16-14(17(24)25)8-19-23(16)10-13/h7-8,10,12H,2-6,9H2,1H3,(H,24,25)
• InChIKey: SBKXJSFWLSQLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.396969
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7228345
• LogD (pH = 7.4): -1.8188181
• Log P: -1.7242085
• Molar Refractivity: 105.625 cm^3
• Polarizability: 34.90095 Å^3
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.92
• LOG S: -2.32
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 5