4-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 370702
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1(n(nc(n1)c1ccc(C(=O)N)cc1)C1CS(=O)(=O)CC1)c1[nH]ccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)c1ccc[nH]1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H17N5O3S/c18-15(23)11-3-5-12(6-4-11)16-20-17(14-2-1-8-19-14)22(21-16)13-7-9-26(24,25)10-13/h1-6,8,13,19H,7,9-10H2,(H2,18,23)
• InChIKey: IPYNYPHRVFAWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-pyrrol-2-yl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6030537
• LogD (pH = 7.4): 0.6030594
• Log P: 0.6030596
• Molar Refractivity: 128.9139 cm^3
• Polarizability: 38.163998 Å^3
• Polar Surface Area: 123.73 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: 0.02
• LOG S: -3.23
• Polar Surface Area: 123.73 Å^2
• Rotatable Bonds: 4