5-[4-(4-methoxyphenyl)butanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 741238
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-21-16-10-11-22(12-15(16)18(20-21)19(24)25)17(23)5-3-4-13-6-8-14(26-2)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,24,25)
• InChIKey: YUOCVBBHPIYYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1326437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43104854
• LogD (pH = 7.4): -1.5468291
• Log P: 1.9098243
• Molar Refractivity: 108.3441 cm^3
• Polarizability: 36.75197 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.15
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6