1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 541439
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(=O)COCC1OCCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)COCC1CCCCO1
• InChI: InChI=1S/C21H27N3O3/c25-21(16-26-15-20-8-4-5-11-27-20)23-9-10-24-19(14-23)13-18(22-24)12-17-6-2-1-3-7-17/h1-3,6-7,13,20H,4-5,8-12,14-16H2
• InChIKey: DIBQSCCFRDVMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 2-benzyl-5-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.747385
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.972337
• LogD (pH = 7.4): 1.9726157
• Log P: 1.9726193
• Molar Refractivity: 114.3063 cm^3
• Polarizability: 39.88499 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.51
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6