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

• ChemBase ID: 682985
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nn3c(c2)CNCC3)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1cc2n(n1)CCNC2)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O4S/c1-24-14-3-2-12(25(16,22)23)7-13(14)15(21)18-8-10-6-11-9-17-4-5-20(11)19-10/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,18,21)(H2,16,22,23)
• InChIKey: FTTXHISXIIZBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2338915
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0582983
• LogD (pH = 7.4): -1.3905265
• Log P: -0.9634482
• Molar Refractivity: 102.8045 cm^3
• Polarizability: 35.541595 Å^3
• Polar Surface Area: 128.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.14
• LOG S: -2.2
• Polar Surface Area: 128.34 Å^2
• Rotatable Bonds: 5