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

• ChemBase ID: 483222
• Molecular Formular: C16H15ClN4OS
• Molecular Mass: 346.8345
• Monoisotopic Mass: 346.0655098
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CNC(=O)c1nn3c(c1)CNCC3)cs2
• InChI: InChI=1S/C16H15ClN4OS/c17-11-1-2-15-13(5-11)10(9-23-15)7-19-16(22)14-6-12-8-18-3-4-21(12)20-14/h1-2,5-6,9,18H,3-4,7-8H2,(H,19,22)
• InChIKey: KIDBNMFYQHUWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6635001
• LogD (pH = 7.4): 2.1550894
• Log P: 2.3726401
• Molar Refractivity: 102.4785 cm^3
• Polarizability: 35.690323 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.96
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3