5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 350207
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H15N5O4/c22-14(7-21-15(23)9-3-1-2-4-10(9)19-21)20-6-12-11(17-8-18-12)5-13(20)16(24)25/h1-4,8,13,19H,5-7H2,(H,17,18)(H,24,25)
• InChIKey: YCRCEEFYZPQEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(3-oxo-1H-indazol-2-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2471273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3276721
• LogD (pH = 7.4): -2.5504682
• Log P: -1.2516364
• Molar Refractivity: 87.5285 cm^3
• Polarizability: 32.163662 Å^3
• Polar Surface Area: 118.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -2.73
• Polar Surface Area: 124.08 Å^2
• Rotatable Bonds: 3