N-[3-(methylsulfanyl)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 824005
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C16H22N4OS/c1-22-12-6-10-17-16(21)15-13-20(19-18-15)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,21)
• InChIKey: COMOVBWHSRNWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(methylthio)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9463358
• LogD (pH = 7.4): 2.9463181
• Log P: 2.946336
• Molar Refractivity: 102.7274 cm^3
• Polarizability: 34.49287 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.98
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8