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

• ChemBase ID: 545091
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(CCc1cc2n(n1)CCNC2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H25N5OS/c1-12(2)17-20-14(11-24-17)5-6-19-16(23)4-3-13-9-15-10-18-7-8-22(15)21-13/h9,11-12,18H,3-8,10H2,1-2H3,(H,19,23)
• InChIKey: RMLLSSAWHVYCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9642835
• LogD (pH = 7.4): 0.71070653
• Log P: 1.1492347
• Molar Refractivity: 105.9619 cm^3
• Polarizability: 36.619858 Å^3
• Polar Surface Area: 71.84 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: 0.1
• LOG S: -3.13
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7