methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 458921
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: N1(C(=O)c2scc3c2CCCC3)C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H19N3O3S/c1-23-17(22)14-6-12-13(19-9-18-12)7-20(14)16(21)15-11-5-3-2-4-10(11)8-24-15/h8-9,14H,2-7H2,1H3,(H,18,19)
• InChIKey: GKCFTDULAIDMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• Synonyms: methyl 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.296904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4595134
• LogD (pH = 7.4): 2.044948
• Log P: 2.0679235
• Molar Refractivity: 90.0776 cm^3
• Polarizability: 34.032673 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.54
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3