1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide

• ChemBase ID: 579363
• Molecular Formular: C19H25ClN4O2S
• Molecular Mass: 408.9454
• Monoisotopic Mass: 408.13867474
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O2S/c1-24-16(22-23-18(24)27-13-12-26-2)8-11-21-17(25)19(9-3-10-19)14-4-6-15(20)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,21,25)
• InChIKey: YAOMVPJQIKLRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8967726
• LogD (pH = 7.4): 2.8968277
• Log P: 2.8968284
• Molar Refractivity: 110.9492 cm^3
• Polarizability: 42.169197 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: 0.93
• LOG S: -5.98
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8