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

• ChemBase ID: 748685
• Molecular Formular: C15H12N4O3S2
• Molecular Mass: 360.41078
• Monoisotopic Mass: 360.03508226
• SMILES: N1(C(=O)c2nc(sc2)c2sccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H12N4O3S2/c20-14(10-6-24-13(18-10)12-2-1-3-23-12)19-5-9-8(16-7-17-9)4-11(19)15(21)22/h1-3,6-7,11H,4-5H2,(H,16,17)(H,21,22)
• InChIKey: ZZRDFVWLJZJFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.501496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14277436
• LogD (pH = 7.4): -1.3673373
• Log P: -0.064924
• Molar Refractivity: 97.9303 cm^3
• Polarizability: 33.61284 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -3.15
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3