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

• ChemBase ID: 648290
• Molecular Formular: C19H25ClN4OS
• Molecular Mass: 392.946
• Monoisotopic Mass: 392.14376012
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C19H25ClN4OS/c1-13(21-14(2)25)18-22-23-19(26-12-15-7-4-3-5-8-15)24(18)17-10-6-9-16(20)11-17/h6,9-11,13,15H,3-5,7-8,12H2,1-2H3,(H,21,25)
• InChIKey: VOOPQPNNRTXNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.518387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.289509
• LogD (pH = 7.4): 4.2895184
• Log P: 4.2895217
• Molar Refractivity: 118.7919 cm^3
• Polarizability: 42.20591 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -6.33
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6