2-benzyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 789095
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5OS/c24-18(20-10-14-9-15-11-19-6-7-23(15)22-14)16-12-25-17(21-16)8-13-4-2-1-3-5-13/h1-5,9,12,19H,6-8,10-11H2,(H,20,24)
• InChIKey: VVVTXFSKEVDCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50468475
• LogD (pH = 7.4): 1.1636395
• Log P: 1.5902399
• Molar Refractivity: 108.1824 cm^3
• Polarizability: 36.79817 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.31
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5