N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 331551
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)NCC1CS(=O)(=O)CC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O3S/c23-18(19-10-13-7-9-26(24,25)12-13)22-8-6-15-16(11-22)21-17(20-15)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,23)(H,20,21)
• InChIKey: MWTFYCWUWQXUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58705753
• LogD (pH = 7.4): -0.35575578
• Log P: -0.3517401
• Molar Refractivity: 109.2252 cm^3
• Polarizability: 39.056423 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.25
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3