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

• ChemBase ID: 414070
• Molecular Formular: C21H27ClN4O2S
• Molecular Mass: 434.98268
• Monoisotopic Mass: 434.1543248
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCCCC2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H27ClN4O2S/c1-15(22)14-29-21-25-24-19(26(21)17-8-10-18(28-2)11-9-17)12-13-23-20(27)16-6-4-3-5-7-16/h8-11,16H,1,3-7,12-14H2,2H3,(H,23,27)
• InChIKey: CIFDIDKGXFUQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0073524
• LogD (pH = 7.4): 4.007378
• Log P: 4.0073786
• Molar Refractivity: 130.1459 cm^3
• Polarizability: 46.289215 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -6.22
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8