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

• ChemBase ID: 604441
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]cnc1)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H21N5O4/c1-29-14-4-2-13(3-5-14)6-9-25-17-7-8-24(19(26)16-10-21-12-22-16)11-15(17)18(23-25)20(27)28/h2-5,10,12H,6-9,11H2,1H3,(H,21,22)(H,27,28)
• InChIKey: CHKZVFPSPPAKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1290894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36557868
• LogD (pH = 7.4): -1.9740814
• Log P: 0.06413925
• Molar Refractivity: 117.2906 cm^3
• Polarizability: 39.23398 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -2.44
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 6