N-(propan-2-yl)-1-{2-[1-(thiophene-2-sulfonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 847761
• Molecular Formular: C17H25N5O3S2
• Molecular Mass: 411.5421
• Monoisotopic Mass: 411.13988169
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1)c1sccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H25N5O3S2/c1-13(2)18-17(23)15-12-21(20-19-15)10-8-14-6-3-4-9-22(14)27(24,25)16-7-5-11-26-16/h5,7,11-14H,3-4,6,8-10H2,1-2H3,(H,18,23)
• InChIKey: SEYNPEZLOAGNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-{2-[1-(thiophene-2-sulfonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{2-[1-(thiophene-2-sulfonyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{2-[1-(2-thienylsulfonyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.025414
• LogD (pH = 7.4): 2.0254006
• Log P: 2.0254142
• Molar Refractivity: 115.0725 cm^3
• Polarizability: 40.458042 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.22
• LOG S: -4.57
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5