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

• ChemBase ID: 818822
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)Cc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-4-13(2)19(24)22-9-8-17-16(12-22)18(20(25)26)21-23(17)11-14-6-5-7-15(10-14)27-3/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: GPOFUFXBEFIXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1317186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25724334
• LogD (pH = 7.4): -0.85787404
• Log P: 2.598911
• Molar Refractivity: 112.8352 cm^3
• Polarizability: 38.585255 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: 1.98
• LOG S: -3.6
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6