N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase ID: 452754
• Molecular Formular: C21H25N5O4S2
• Molecular Mass: 475.5843
• Monoisotopic Mass: 475.13479631
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCc2nnc([nH]2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C21H25N5O4S2/c1-14-9-19(31-13-14)16-10-17(21(27)22-4-3-20-23-15(2)24-25-20)12-18(11-16)32(28,29)26-5-7-30-8-6-26/h9-13H,3-8H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: DRFZSSCTARNODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• Synonyms: 3-(4-methyl-2-thienyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(4-morpholinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656009
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8980741
• LogD (pH = 7.4): 0.89881074
• Log P: 0.8990348
• Molar Refractivity: 124.3769 cm^3
• Polarizability: 48.15739 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.98
• LOG S: -6.08
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 6