N-[(5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase ID: 488876
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H26N4O2S/c1-14(24)20-11-15-10-16-12-22(7-8-23(16)21-15)13-17-5-6-19(26-17)18-4-2-3-9-25-18/h5-6,10,18H,2-4,7-9,11-13H2,1H3,(H,20,24)
• InChIKey: RRIYYPCGLSWCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• Synonyms: N-[(5-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99580073
• LogD (pH = 7.4): 1.6526976
• Log P: 1.6727695
• Molar Refractivity: 113.4735 cm^3
• Polarizability: 39.3824 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -3.18
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5