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

• ChemBase ID: 713443
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccc(c1)Cl)O)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C16H17ClN4O4/c17-10-1-2-14(23)12(7-10)16(25)20-4-5-21-11(9-20)8-13(19-21)15(24)18-3-6-22/h1-2,7-8,22-23H,3-6,9H2,(H,18,24)
• InChIKey: IRWDCFGXDQRKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6413264
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.88948876
• LogD (pH = 7.4): 0.69752777
• Log P: 0.8925916
• Molar Refractivity: 103.0354 cm^3
• Polarizability: 34.14141 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.57
• LOG S: -1.76
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 4