1-cyclohexyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 342326
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C17H22N4OS/c1-23-15-9-5-6-13(10-15)11-18-17(22)16-12-21(20-19-16)14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,18,22)
• InChIKey: GVELEIQHLNLMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[3-(methylthio)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.687454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6323571
• LogD (pH = 7.4): 3.6323376
• Log P: 3.6323576
• Molar Refractivity: 105.3072 cm^3
• Polarizability: 35.66118 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -5.65
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4