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

• ChemBase ID: 363308
• Molecular Formular: C24H30ClN5OS
• Molecular Mass: 472.0459
• Monoisotopic Mass: 471.18595929
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)Cc1cn(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C24H30ClN5OS/c1-17(26-22(31)13-19-11-12-29(2)15-19)23-27-28-24(32-16-18-7-4-3-5-8-18)30(23)21-10-6-9-20(25)14-21/h6,9-12,14-15,17-18H,3-5,7-8,13,16H2,1-2H3,(H,26,31)
• InChIKey: DBVUEVHBFMDDAS-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}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.489187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4274087
• LogD (pH = 7.4): 5.427418
• Log P: 5.4274216
• Molar Refractivity: 143.1693 cm^3
• Polarizability: 51.26399 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -8.64
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8