1-[2-(4-methoxyphenyl)ethyl]-5-(3-methoxypropanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 465130
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOC)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-27-12-9-18(24)22-10-8-17-16(13-22)19(20(25)26)21-23(17)11-7-14-3-5-15(28-2)6-4-14/h3-6H,7-13H2,1-2H3,(H,25,26)
• InChIKey: XBSDNXQWJFAAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-5-(3-methoxypropanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-5-(3-methoxypropanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-5-(3-methoxypropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0788695
• LogD (pH = 7.4): -2.194342
• Log P: 1.2623726
• Molar Refractivity: 114.9406 cm^3
• Polarizability: 39.234962 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -3.02
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8