N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 499341
• Molecular Formular: C17H17ClN4OS
• Molecular Mass: 360.86108
• Monoisotopic Mass: 360.08115986
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)C1c2nc[nH]c2CCN1)C
• Canonical SMILES: CN(C(=O)C1NCCc2c1nc[nH]2)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H17ClN4OS/c1-22(8-13-14(18)10-4-2-3-5-12(10)24-13)17(23)16-15-11(6-7-19-16)20-9-21-15/h2-5,9,16,19H,6-8H2,1H3,(H,20,21)
• InChIKey: FUFLWGZFBPDNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92914885
• LogD (pH = 7.4): 2.0916808
• Log P: 2.1974943
• Molar Refractivity: 95.1734 cm^3
• Polarizability: 37.769657 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.92
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3