2-methyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 761210
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N7O2/c1-12-9-16-21-13(10-17(27)26(16)23-12)11-25-8-4-6-15(25)19-22-18(24-28-19)14-5-2-3-7-20-14/h2-3,5,7,9-10,15,21H,4,6,8,11H2,1H3
• InChIKey: PZACOZOVNFKYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-5-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.654956
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.178578
• LogD (pH = 7.4): 2.1255925
• Log P: 2.1717443
• Molar Refractivity: 115.2322 cm^3
• Polarizability: 38.770332 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.97
• LOG S: -1.77
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 4