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

• ChemBase ID: 340502
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(15-9-13-10-18-7-8-21(13)20-15)19-6-5-12-11-23-16-4-2-1-3-14(12)16/h9,11,18H,1-8,10H2,(H,19,22)
• InChIKey: WXKVEWDYPYSUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0595455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8371531
• LogD (pH = 7.4): 2.328786
• Log P: 2.5463674
• Molar Refractivity: 103.6147 cm^3
• Polarizability: 34.63526 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.47
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4