5-acetyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 405313
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H20N6O2S/c1-12(25)23-5-6-24-14(11-23)9-16(21-24)18(26)22(2)10-13-8-15(20-19-13)17-4-3-7-27-17/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,19,20)
• InChIKey: AICJTCFUAAVHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76056945
• LogD (pH = 7.4): 0.7605953
• Log P: 0.7605979
• Molar Refractivity: 114.0152 cm^3
• Polarizability: 39.393246 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: 0.18
• LOG S: -3.46
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4