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

• ChemBase ID: 708457
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCC1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-28-16-7-5-14(6-8-16)9-12-24-18-10-11-23(20(25)15-3-2-4-15)13-17(18)19(22-24)21(26)27/h5-8,15H,2-4,9-13H2,1H3,(H,26,27)
• InChIKey: YZMILPAPGSENJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08260402
• LogD (pH = 7.4): -1.0328683
• Log P: 2.4238462
• Molar Refractivity: 115.788 cm^3
• Polarizability: 39.62667 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: 2.08
• LOG S: -3.77
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6