N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 839511
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1(c2ncc(C(=O)N(C3CCCCC3)CCSCC)cc2)cnnc1
• Canonical SMILES: CCSCCN(C(=O)c1ccc(nc1)n1cnnc1)C1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-2-25-11-10-23(16-6-4-3-5-7-16)18(24)15-8-9-17(19-12-15)22-13-20-21-14-22/h8-9,12-14,16H,2-7,10-11H2,1H3
• InChIKey: DXWVAZAKMGUUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2949977
• LogD (pH = 7.4): 2.2954006
• Log P: 2.2954059
• Molar Refractivity: 114.1889 cm^3
• Polarizability: 38.555874 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.29
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7