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

• ChemBase ID: 493112
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(cc1)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H19N3O4S/c1-23-17(22)12-9-11-10-19(6-7-20(11)18-12)16(21)15-5-4-14(25-15)13-3-2-8-24-13/h4-5,9,13H,2-3,6-8,10H2,1H3
• InChIKey: PAZVOLFEUWCKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7480367
• LogD (pH = 7.4): 1.748037
• Log P: 1.748037
• Molar Refractivity: 103.4599 cm^3
• Polarizability: 34.911835 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.87
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4