5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 578740
• Molecular Formular: C17H19ClN4O4
• Molecular Mass: 378.81016
• Monoisotopic Mass: 378.10948279
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H19ClN4O4/c18-13-7-16-15(25-10-26-16)5-11(13)8-21-2-3-22-12(9-21)6-14(20-22)17(24)19-1-4-23/h5-7,23H,1-4,8-10H2,(H,19,24)
• InChIKey: UKQSHFQDWXOEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.770309
• LogD (pH = 7.4): 0.8122331
• Log P: 0.81279474
• Molar Refractivity: 106.4923 cm^3
• Polarizability: 36.41088 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.09
• LOG S: -2.89
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5