methyl 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 748813
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(c3ncc[nH]3)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C16H15N5O3S/c1-24-16(23)11-8-10-9-20(6-7-21(10)19-11)15(22)13-3-2-12(25-13)14-17-4-5-18-14/h2-5,8H,6-7,9H2,1H3,(H,17,18)
• InChIKey: MNYWFFDAQWKIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8678701
• LogD (pH = 7.4): 1.1710165
• Log P: 1.1772625
• Molar Refractivity: 112.738 cm^3
• Polarizability: 34.653027 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.02
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4