2-[(1,3-benzothiazol-2-yl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 697922
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n12nc(cc1CNCC2)CNC(=O)CNc1nc2c(s1)cccc2
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N6OS/c23-15(10-19-16-20-13-3-1-2-4-14(13)24-16)18-8-11-7-12-9-17-5-6-22(12)21-11/h1-4,7,17H,5-6,8-10H2,(H,18,23)(H,19,20)
• InChIKey: UZYZFMBXROZSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: N~2~-1,3-benzothiazol-2-yl-N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.500145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3917983
• LogD (pH = 7.4): 0.27919975
• Log P: 0.7058467
• Molar Refractivity: 103.7496 cm^3
• Polarizability: 36.126095 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.08
• LOG S: -3.08
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5