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

• ChemBase ID: 792837
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-13-19-17(12-24-13)18(23)21-7-8-22-16(11-21)10-15(20-22)9-14-5-3-2-4-6-14/h2-6,10,12H,7-9,11H2,1H3
• InChIKey: BXVPDTZHVWOOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.30518
• LogD (pH = 7.4): 2.305462
• Log P: 2.3054655
• Molar Refractivity: 104.9448 cm^3
• Polarizability: 35.271355 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -2.38
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3