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

• ChemBase ID: 862998
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1sccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCc1cccs1
• InChI: InChI=1S/C14H15N3O3S/c18-13(4-3-9-2-1-5-21-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h1-2,5,8,12H,3-4,6-7H2,(H,15,16)(H,19,20)
• InChIKey: HDMFBEOECDSHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.052053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5910518
• LogD (pH = 7.4): -1.8247571
• Log P: -0.50702506
• Molar Refractivity: 76.7987 cm^3
• Polarizability: 29.370153 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.93
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4