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

• ChemBase ID: 463908
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O2/c1-13-20-17(22-26-13)10-14-4-7-23(8-5-14)18(25)3-2-15-11-16-12-19-6-9-24(16)21-15/h11,14,19H,2-10,12H2,1H3
• InChIKey: BRPYMQLGIWHROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9532524
• LogD (pH = 7.4): -0.27135086
• Log P: 0.16727236
• Molar Refractivity: 109.2708 cm^3
• Polarizability: 36.863865 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.64
• LOG S: -2.58
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5