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

• ChemBase ID: 394480
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(7-6-18-13-19-15-23-9-12-27(19)25-18)24-16-20(17-5-4-8-22-14-17)26-10-2-1-3-11-26/h4-5,8,13-14,20,23H,1-3,6-7,9-12,15-16H2,(H,24,28)
• InChIKey: HOHREWKTSZACIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8756492
• LogD (pH = 7.4): -0.47030863
• Log P: 0.5164757
• Molar Refractivity: 120.6086 cm^3
• Polarizability: 42.48682 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -1.44
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7