5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 749834
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc([nH]n1)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCc1n[nH]c(n1)C)C(=O)O)C
• InChI: InChI=1S/C17H24N6O3/c1-10(2)8-23-13-6-7-22(9-12(13)16(21-23)17(25)26)15(24)5-4-14-18-11(3)19-20-14/h10H,4-9H2,1-3H3,(H,25,26)(H,18,19,20)
• InChIKey: VRANYFZUNFRMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-isobutyl-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.271366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5545359
• LogD (pH = 7.4): -2.725664
• Log P: 0.3741267
• Molar Refractivity: 107.9354 cm^3
• Polarizability: 35.67131 Å^3
• Polar Surface Area: 117.0 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: 0.06
• LOG S: -3.19
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 6