5-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-carboxamide

• ChemBase ID: 510196
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N4OS/c1-13-18(14-5-3-2-4-6-14)17(12-25-13)19(24)21-10-15-9-16-11-20-7-8-23(16)22-15/h2-6,9,12,20H,7-8,10-11H2,1H3,(H,21,24)
• InChIKey: DDFGKCRXRQFCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-carboxamide
• IUPAC Traditional name: 5-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-carboxamide
• Synonyms: 5-methyl-4-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5667959
• LogD (pH = 7.4): 2.2351193
• Log P: 2.6617203
• Molar Refractivity: 111.4817 cm^3
• Polarizability: 39.00878 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: 1.72
• LOG S: -3.24
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4