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

• ChemBase ID: 791729
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-5-4-6-16-19(13)22-18(21-16)7-8-24(3)20(28)17-11-15-12-25(14(2)27)9-10-26(15)23-17/h4-6,11H,7-10,12H2,1-3H3,(H,21,22)
• InChIKey: ZJPIGISVPLKOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45469385
• LogD (pH = 7.4): 0.8279946
• Log P: 0.83604777
• Molar Refractivity: 116.7743 cm^3
• Polarizability: 40.86284 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -3.0
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4