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

• ChemBase ID: 686905
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12c(nn(c1CCN(C(=O)c1nn(c3c1cccc3)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H17N5O3/c1-20-12-6-4-3-5-10(12)14(18-20)16(23)22-8-7-13-11(9-22)15(17(24)25)19-21(13)2/h3-6H,7-9H2,1-2H3,(H,24,25)
• InChIKey: KTLAUILAAWTQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(1-methyl-1H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(1-methylindazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-[(1-methyl-1H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1326542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3101012
• LogD (pH = 7.4): -2.4258738
• Log P: 1.030781
• Molar Refractivity: 113.4866 cm^3
• Polarizability: 34.570843 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.35
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 2