5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 592399
• Molecular Formular: C15H16ClN3O4
• Molecular Mass: 337.75824
• Monoisotopic Mass: 337.08293369
• SMILES: c1(nn2c(c1)CN(Cc1c(c(c(cc1)OC)O)Cl)CC2)C(=O)O
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H16ClN3O4/c1-23-12-3-2-9(13(16)14(12)20)7-18-4-5-19-10(8-18)6-11(17-19)15(21)22/h2-3,6,20H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: RYRNUWLYDMMNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(2-chloro-3-hydroxy-4-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9203198
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35003626
• LogD (pH = 7.4): -1.4850799
• Log P: 0.35644856
• Molar Refractivity: 96.1583 cm^3
• Polarizability: 32.27949 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -3.33
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4