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

• ChemBase ID: 847613
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCN(C(=O)c1ccccc1)C2
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)11-10-21-19(26)9-8-17-14-18-15-24(12-13-25(18)22-17)20(27)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,21,26)
• InChIKey: BNMDVDWPLMKGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3245385
• LogD (pH = 7.4): -0.5759973
• Log P: 0.5636585
• Molar Refractivity: 116.5771 cm^3
• Polarizability: 39.983524 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.02
• LOG S: -2.33
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7