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

• ChemBase ID: 440573
• Molecular Formular: C15H15N3O4S
• Molecular Mass: 333.3623
• Monoisotopic Mass: 333.07832698
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H15N3O4S/c1-8(19)13-2-9(6-23-13)3-14(20)18-5-11-10(16-7-17-11)4-12(18)15(21)22/h2,6-7,12H,3-5H2,1H3,(H,16,17)(H,21,22)
• InChIKey: XZECHSZGFQUZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5663981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5344398
• LogD (pH = 7.4): -2.7595985
• Log P: -1.455942
• Molar Refractivity: 82.4465 cm^3
• Polarizability: 31.329088 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.52
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4