4-ethanesulfonamido-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 776533
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCc2nn3c(c2)CNCC3)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N5O3S/c1-2-25(23,24)20-13-5-3-12(4-6-13)16(22)18-10-14-9-15-11-17-7-8-21(15)19-14/h3-6,9,17,20H,2,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: IFSIEQLKFKXFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethanesulfonamido-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 4-ethanesulfonamido-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 4-[(ethylsulfonyl)amino]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.220173
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6238108
• LogD (pH = 7.4): -0.96127063
• Log P: -0.704009
• Molar Refractivity: 105.739 cm^3
• Polarizability: 36.68174 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.27
• LOG S: -2.93
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5