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

• ChemBase ID: 851391
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)Cc1sccc1)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H22N4O3S/c22-8-5-18-16(23)4-3-13-10-14-12-20(6-7-21(14)19-13)17(24)11-15-2-1-9-25-15/h1-2,9-10,22H,3-8,11-12H2,(H,18,23)
• InChIKey: XRBKENCRLPWAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25208917
• LogD (pH = 7.4): -0.2520419
• Log P: -0.25204128
• Molar Refractivity: 105.7916 cm^3
• Polarizability: 36.177147 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.05
• LOG S: -2.26
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7