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

• ChemBase ID: 316440
• Molecular Formular: C15H14N6O3
• Molecular Mass: 326.31006
• Monoisotopic Mass: 326.11273834
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nn[nH]c2cc1)C)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H14N6O3/c1-20-12-4-5-21(7-9(12)13(18-20)15(23)24)14(22)8-2-3-10-11(6-8)17-19-16-10/h2-3,6H,4-5,7H2,1H3,(H,23,24)(H,16,17,19)
• InChIKey: JSIXBCUDKUCPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1328645
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8154874
• LogD (pH = 7.4): -2.9919999
• Log P: 0.52622914
• Molar Refractivity: 96.6276 cm^3
• Polarizability: 31.969198 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -2.3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 2