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

• ChemBase ID: 574222
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C2)C(=O)CCc1cnccc1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)22-19(26)7-6-17-12-18-14-24(10-11-25(18)23-17)20(27)8-5-16-4-3-9-21-13-16/h3-4,9,12-13,15H,5-8,10-11,14H2,1-2H3,(H,22,26)
• InChIKey: HKCROXLSBBWRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.433499
• LogD (pH = 7.4): 0.52413577
• Log P: 0.5254586
• Molar Refractivity: 114.2209 cm^3
• Polarizability: 39.62158 Å^3
• Polar Surface Area: 80.12 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: -0.27
• LOG S: -1.67
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7