N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 615490
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c12c(NC(=O)N3CC(c4nnc[nH]4)CCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C15H17N7OS/c1-9-4-5-11-13(21-24-20-11)12(9)18-15(23)22-6-2-3-10(7-22)14-16-8-17-19-14/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,23)(H,16,17,19)
• InChIKey: APQSKMWCUYPIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.84996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.451335
• LogD (pH = 7.4): 1.4501786
• Log P: 1.4515659
• Molar Refractivity: 94.1686 cm^3
• Polarizability: 34.776333 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.32
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 2