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

• ChemBase ID: 830707
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccc(cc1)OC)SCC1CCCCC1
• InChI: InChI=1S/C23H32N4O2S/c1-3-4-10-22(28)24-16-15-21-25-26-23(30-17-18-8-6-5-7-9-18)27(21)19-11-13-20(29-2)14-12-19/h3,11-14,18H,1,4-10,15-17H2,2H3,(H,24,28)
• InChIKey: ZPPLMLMRUQHXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.481712
• LogD (pH = 7.4): 4.481739
• Log P: 4.481739
• Molar Refractivity: 134.5288 cm^3
• Polarizability: 48.14024 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -6.5
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10