3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase ID: 588532
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nccn1C)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c1-22-9-8-19-16(22)12-20-26(24,25)15-6-2-4-13(10-15)17(23)21-14-5-3-7-18-11-14/h2-11,20H,12H2,1H3,(H,21,23)
• InChIKey: OBRBVONDFBJHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(1-methylimidazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• Synonyms: 3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.011657759
• LogD (pH = 7.4): 0.5611455
• Log P: 0.58001065
• Molar Refractivity: 98.2803 cm^3
• Polarizability: 37.363556 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.42
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5