N-[4-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase ID: 363476
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(c(nns1)C(C)C)Cn1nnc(c1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1snnc1C(C)C
• InChI: InChI=1S/C16H18N6OS/c1-10(2)16-15(24-21-19-16)9-22-8-14(18-20-22)12-4-6-13(7-5-12)17-11(3)23/h4-8,10H,9H2,1-3H3,(H,17,23)
• InChIKey: AQTBVURTGSLPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-(4-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.111555
• LogD (pH = 7.4): 3.1115584
• Log P: 3.1115584
• Molar Refractivity: 105.4332 cm^3
• Polarizability: 35.821198 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.6
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5