4-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,4-oxazepane

• ChemBase ID: 520342
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1ccccc1)N1CCOCCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(22-7-4-11-25-12-10-22)18-13-17-15-21(8-9-23(17)20-18)14-16-5-2-1-3-6-16/h1-3,5-6,13H,4,7-12,14-15H2
• InChIKey: UKSHBRFOGHIHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,4-oxazepane
• Synonyms: 5-benzyl-2-(1,4-oxazepan-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77694964
• LogD (pH = 7.4): 1.3264227
• Log P: 1.340754
• Molar Refractivity: 108.4649 cm^3
• Polarizability: 36.82509 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.93
• LOG S: -2.2
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3