methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 703712
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(nn2c(c1)CN(C(=O)c1scc3c1CCCC3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H19N3O3S/c1-23-17(22)14-8-12-9-19(6-7-20(12)18-14)16(21)15-13-5-3-2-4-11(13)10-24-15/h8,10H,2-7,9H2,1H3
• InChIKey: PMQPZTHYNFPVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7265103
• LogD (pH = 7.4): 2.7265105
• Log P: 2.7265105
• Molar Refractivity: 102.3797 cm^3
• Polarizability: 34.01466 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.14
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3