5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 644831
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H23N5O2S/c1-11(18-20-14-5-3-4-6-16(14)26-18)19-17(25)15-9-13-10-22(12(2)24)7-8-23(13)21-15/h9,11H,3-8,10H2,1-2H3,(H,19,25)
• InChIKey: BODPBCLKTJCLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2614903
• LogD (pH = 7.4): 1.2618414
• Log P: 1.2618461
• Molar Refractivity: 109.9253 cm^3
• Polarizability: 37.270214 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.25
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3