N-(2-hydroxyethyl)-5-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 757817
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(nn2c(c1)CN(Cc1c(OCC#C)cccc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1OCC#C
• InChI: InChI=1S/C19H22N4O3/c1-2-11-26-18-6-4-3-5-15(18)13-22-8-9-23-16(14-22)12-17(21-23)19(25)20-7-10-24/h1,3-6,12,24H,7-11,13-14H2,(H,20,25)
• InChIKey: CKZLNIVBPFHXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-[2-(prop-2-yn-1-yloxy)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42707038
• LogD (pH = 7.4): 0.65215075
• Log P: 0.6559284
• Molar Refractivity: 109.964 cm^3
• Polarizability: 37.07526 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.86
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8