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

• ChemBase ID: 465960
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(C(=O)c1cocc1)C2
• Canonical SMILES: O=C(c1cocc1)N1CCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C16H20N4O2S/c21-16(13-1-6-22-12-13)19-2-3-20-15(11-19)9-14(17-20)10-18-4-7-23-8-5-18/h1,6,9,12H,2-5,7-8,10-11H2
• InChIKey: NYEIUZADKACCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(furan-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[5-(furan-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine
• Synonyms: 5-(3-furoyl)-2-(4-thiomorpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31932366
• LogD (pH = 7.4): 0.64777553
• Log P: 0.69632053
• Molar Refractivity: 102.2483 cm^3
• Polarizability: 34.31635 Å^3
• Polar Surface Area: 54.51 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: -0.26
• LOG S: -2.71
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 3