N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 463566
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: n1(c2cc(C(=O)NCCc3nc(sc3)CSC)ccc2)cnnc1
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H17N5OS2/c1-23-9-15-20-13(8-24-15)5-6-17-16(22)12-3-2-4-14(7-12)21-10-18-19-11-21/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,17,22)
• InChIKey: KUHPBCHAVMATKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2884295
• LogD (pH = 7.4): 1.288662
• Log P: 1.2886649
• Molar Refractivity: 109.1168 cm^3
• Polarizability: 37.17774 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.11
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7