methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 355445
• Molecular Formular: C16H16ClN3O4
• Molecular Mass: 349.76894
• Monoisotopic Mass: 349.08293369
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cc(c(cc1)O)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H16ClN3O4/c1-24-16(23)13-8-11-9-19(4-5-20(11)18-13)15(22)7-10-2-3-14(21)12(17)6-10/h2-3,6,8,21H,4-5,7,9H2,1H3
• InChIKey: LQSRBJOQZRSFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(3-chloro-4-hydroxyphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6404319
• LogD (pH = 7.4): 1.5313243
• Log P: 1.6420196
• Molar Refractivity: 98.8447 cm^3
• Polarizability: 33.453224 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -3.47
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4