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

• ChemBase ID: 820201
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(n2cnnc2)cc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)n1cnnc1)C(=O)O
• InChI: InChI=1S/C18H18N6O3/c1-2-24-15-7-8-22(9-14(15)16(21-24)18(26)27)17(25)12-3-5-13(6-4-12)23-10-19-20-11-23/h3-6,10-11H,2,7-9H2,1H3,(H,26,27)
• InChIKey: IMZXIRDKLCNARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1630206
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9824865
• LogD (pH = 7.4): -3.0988083
• Log P: 0.07754846
• Molar Refractivity: 121.5407 cm^3
• Polarizability: 36.561302 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.61
• LOG S: -2.66
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4