2-[N-(3-methylphenyl)methanesulfonamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 460344
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N(CC(=O)NCc1nn2c(c1)CNCC2)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N5O3S/c1-13-4-3-5-15(8-13)22(26(2,24)25)12-17(23)19-10-14-9-16-11-18-6-7-21(16)20-14/h3-5,8-9,18H,6-7,10-12H2,1-2H3,(H,19,23)
• InChIKey: GDVMKFBVUZXYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-methylphenyl)methanesulfonamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[N-(3-methylphenyl)methanesulfonamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)-N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5761077
• LogD (pH = 7.4): -0.9077809
• Log P: -0.4811707
• Molar Refractivity: 109.6329 cm^3
• Polarizability: 38.651592 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.69
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5