3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 421775
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(7-6-16-12-18-13-21-9-11-25(18)23-16)24-10-3-5-19(14-24)27-15-17-4-1-2-8-22-17/h1-2,4,8,12,19,21H,3,5-7,9-11,13-15H2
• InChIKey: XLBSCVXTMAPQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8090377
• LogD (pH = 7.4): -0.1271816
• Log P: 0.31143492
• Molar Refractivity: 113.4065 cm^3
• Polarizability: 39.818043 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -1.66
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6