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

• ChemBase ID: 768538
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2c(nns2)C(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-10(2)16-14(25-22-19-16)9-17-15(24)8-12-4-6-13(7-5-12)23-11(3)18-20-21-23/h4-7,10H,8-9H2,1-3H3,(H,17,24)
• InChIKey: USUNDBKKFDAESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.588053
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.008758
• LogD (pH = 7.4): 2.008759
• Log P: 2.008759
• Molar Refractivity: 97.9477 cm^3
• Polarizability: 36.15775 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -3.04
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6