5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-2,1,3-benzothiadiazole

• ChemBase ID: 723537
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc3c(nsn3)cc2)ccn1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H15N7S/c1-2-13-14(21-24-20-13)7-11(1)10-22-5-4-18-16(22)15-8-12-9-17-3-6-23(12)19-15/h1-2,4-5,7-8,17H,3,6,9-10H2
• InChIKey: YYIHXUAWMRLMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-2,1,3-benzothiadiazole
• Synonyms: 5-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2832099
• LogD (pH = 7.4): 1.5237143
• Log P: 2.0918596
• Molar Refractivity: 113.794 cm^3
• Polarizability: 36.280674 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -1.9
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3