5-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-ethyl-4-methyl-1,3-thiazole

• ChemBase ID: 732863
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(C(=O)N2Cc3n(nc(c3)Cc3ccccc3)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)C
• InChI: InChI=1S/C20H22N4OS/c1-3-18-21-14(2)19(26-18)20(25)23-9-10-24-17(13-23)12-16(22-24)11-15-7-5-4-6-8-15/h4-8,12H,3,9-11,13H2,1-2H3
• InChIKey: LBHKJYCVCAADFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-ethyl-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-ethyl-4-methyl-1,3-thiazole
• Synonyms: 2-benzyl-5-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.883609
• LogD (pH = 7.4): 2.8839562
• Log P: 2.8839605
• Molar Refractivity: 114.3193 cm^3
• Polarizability: 38.868885 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.44
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4