N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide

• ChemBase ID: 324066
• Molecular Formular: C19H25ClN4OS
• Molecular Mass: 392.946
• Monoisotopic Mass: 392.14376012
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4OS/c1-24-17(10-11-21-18(25)15-7-3-2-4-8-15)22-23-19(24)26-13-14-6-5-9-16(20)12-14/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3,(H,21,25)
• InChIKey: FHAXHLIAGRBUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.023449
• LogD (pH = 7.4): 4.023503
• Log P: 4.023504
• Molar Refractivity: 108.9703 cm^3
• Polarizability: 41.457035 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -6.65
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7