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

• ChemBase ID: 534238
• Molecular Formular: C16H15ClN4OS
• Molecular Mass: 346.8345
• Monoisotopic Mass: 346.0655098
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1c(c2c(s1)cccc2)Cl
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C16H15ClN4OS/c17-15-11-3-1-2-4-13(11)23-14(15)9-19-16(22)12-7-10-8-18-5-6-21(10)20-12/h1-4,7,18H,5-6,8-9H2,(H,19,22)
• InChIKey: PATUERJANDWJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79594827
• LogD (pH = 7.4): 2.2875323
• Log P: 2.5050795
• Molar Refractivity: 102.2626 cm^3
• Polarizability: 35.720005 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: 2.62
• LOG S: -3.96
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3