3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 475693
• Molecular Formular: C17H18N6O3S
• Molecular Mass: 386.42822
• Monoisotopic Mass: 386.11610947
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NCc2ccncc2)ccc1
• Canonical SMILES: Cc1[nH]nc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H18N6O3S/c1-12-21-16(23-22-12)11-20-27(25,26)15-4-2-3-14(9-15)17(24)19-10-13-5-7-18-8-6-13/h2-9,20H,10-11H2,1H3,(H,19,24)(H,21,22,23)
• InChIKey: XVLDURJEMZZKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)-N-(pyridin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.979244
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.3420539
• LogD (pH = 7.4): 0.4405374
• Log P: 0.4530944
• Molar Refractivity: 100.9689 cm^3
• Polarizability: 38.16458 Å^3
• Polar Surface Area: 129.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.05
• LOG S: -2.07
• Polar Surface Area: 129.73 Å^2
• Rotatable Bonds: 6