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

• ChemBase ID: 568734
• Molecular Formular: C19H25ClN6O
• Molecular Mass: 388.8944
• Monoisotopic Mass: 388.17783713
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(nc1)Cl)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H25ClN6O/c20-18-3-1-15(12-22-18)14-24-7-9-25(10-8-24)19(27)4-2-16-11-17-13-21-5-6-26(17)23-16/h1,3,11-12,21H,2,4-10,13-14H2
• InChIKey: DFYOSRKAQHVYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9678596
• LogD (pH = 7.4): 0.037801735
• Log P: 0.48271543
• Molar Refractivity: 117.5902 cm^3
• Polarizability: 40.751095 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -3.05
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5