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

• ChemBase ID: 398004
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-4-14(2)20(25)23-11-10-18-17(13-23)19(21(26)27)22-24(18)12-9-15-5-7-16(28-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,26,27)
• InChIKey: ZFJQKBRXBNHIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5463299
• LogD (pH = 7.4): -0.5691424
• Log P: 2.8875723
• Molar Refractivity: 117.5902 cm^3
• Polarizability: 40.345985 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -4.2
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7