4-({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-oxazepane

• ChemBase ID: 655479
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n12c(cc(n1)CN1CCCOCC1)CN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C18H26N4O2/c1-15-3-4-18(24-15)14-21-6-7-22-17(13-21)11-16(19-22)12-20-5-2-9-23-10-8-20/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: WWALIKZZYAEDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-oxazepane
• IUPAC Traditional name: 4-({5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-oxazepane
• Synonyms: 5-[(5-methyl-2-furyl)methyl]-2-(1,4-oxazepan-4-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6932701
• LogD (pH = 7.4): 0.84622097
• Log P: 0.93958783
• Molar Refractivity: 105.5262 cm^3
• Polarizability: 35.97745 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -1.49
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 4