N-(1,3-dihydro-2-benzofuran-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 841133
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H20N4O2/c22-17(19-14-2-1-12-10-23-11-13(12)7-14)4-3-15-8-16-9-18-5-6-21(16)20-15/h1-2,7-8,18H,3-6,9-11H2,(H,19,22)
• InChIKey: XZOWSFRYJXONNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3868632
• LogD (pH = 7.4): 0.28695667
• Log P: 0.7254697
• Molar Refractivity: 100.0017 cm^3
• Polarizability: 33.328777 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.78
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4