5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 769634
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c2c(sc1)CCCC2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C16H17N3O3S/c20-15(10-7-23-14-4-2-1-3-9(10)14)19-6-12-11(17-8-18-12)5-13(19)16(21)22/h7-8,13H,1-6H2,(H,17,18)(H,21,22)
• InChIKey: UUNFSAWXOGKCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9818406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4247014
• LogD (pH = 7.4): -0.8076438
• Log P: 0.50815237
• Molar Refractivity: 85.6285 cm^3
• Polarizability: 31.962822 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.64
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2