N-{1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase ID: 611176
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(NS(=O)(=O)C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-11(20-26(3,23)24)17(22)21-8-7-14-15(10-21)19-16(18-14)12-5-4-6-13(9-12)25-2/h4-6,9,11,20H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: FCZHEGRNPRXSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide
• Synonyms: N-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.12096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5550117
• LogD (pH = 7.4): -0.34296858
• Log P: -0.33865425
• Molar Refractivity: 107.0652 cm^3
• Polarizability: 38.643875 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.65
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4