[benzyl(methyl)sulfamoyl]({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amine

• ChemBase ID: 732914
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CN(S(=O)(=O)NCc1nn2c(c1)CNCC2)Cc1ccccc1
• InChI: InChI=1S/C15H21N5O2S/c1-19(12-13-5-3-2-4-6-13)23(21,22)17-10-14-9-15-11-16-7-8-20(15)18-14/h2-6,9,16-17H,7-8,10-12H2,1H3
• InChIKey: DYCNBYWBNZMRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [benzyl(methyl)sulfamoyl]({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amine
• IUPAC Traditional name: [benzyl(methyl)sulfamoyl]({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amine
• Synonyms: N-benzyl-N-methyl-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.978778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1488416
• LogD (pH = 7.4): -0.48197263
• Log P: -0.05517253
• Molar Refractivity: 100.2946 cm^3
• Polarizability: 35.337227 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -1.5
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4