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

• ChemBase ID: 560325
• Molecular Formular: C20H25ClN4O2S
• Molecular Mass: 420.9561
• Monoisotopic Mass: 420.13867474
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCCCC2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H25ClN4O2S/c1-14(21)13-28-20-24-23-18(12-22-19(26)15-6-4-3-5-7-15)25(20)16-8-10-17(27-2)11-9-16/h8-11,15H,1,3-7,12-13H2,2H3,(H,22,26)
• InChIKey: ISUARYIGRNYRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7585125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7703516
• LogD (pH = 7.4): 3.7703638
• Log P: 3.7703657
• Molar Refractivity: 125.4465 cm^3
• Polarizability: 44.44959 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -5.84
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7