5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 649508
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(non3)cc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)non2)N1CCCC1
• InChI: InChI=1S/C18H20N6O2/c25-18(23-5-1-2-6-23)17-10-14-12-22(7-8-24(14)19-17)11-13-3-4-15-16(9-13)21-26-20-15/h3-4,9-10H,1-2,5-8,11-12H2
• InChIKey: RZOQKSPGFRJFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9881636
• LogD (pH = 7.4): 1.250496
• Log P: 1.2551148
• Molar Refractivity: 108.1428 cm^3
• Polarizability: 36.943146 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.24
• LOG S: -2.83
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3