3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 606857
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCc1cc2n(n1)CCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-18(15(2)26-21-14)13-22-9-10-24-17(12-22)11-16(20-24)5-6-19(25)23-7-3-4-8-23/h11H,3-10,12-13H2,1-2H3
• InChIKey: KHMBRCNAKHDNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 5-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.038862966
• LogD (pH = 7.4): 0.49954852
• Log P: 0.5133687
• Molar Refractivity: 111.8498 cm^3
• Polarizability: 37.708405 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.16
• LOG S: -3.25
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5