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

• ChemBase ID: 653408
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCc1ccncc1
• InChI: InChI=1S/C16H21N5O/c22-16(19-8-5-13-3-6-17-7-4-13)2-1-14-11-15-12-18-9-10-21(15)20-14/h3-4,6-7,11,18H,1-2,5,8-10,12H2,(H,19,22)
• InChIKey: LHMZOCWECOLDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3522692
• LogD (pH = 7.4): -0.5638902
• Log P: -0.12364085
• Molar Refractivity: 95.5323 cm^3
• Polarizability: 32.484844 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -0.41
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6