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

• ChemBase ID: 455390
• Molecular Formular: C17H20ClN5O2S
• Molecular Mass: 393.891
• Monoisotopic Mass: 393.10262359
• SMILES: n1(c(nnc1)SCC(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CSc1nncn1C
• InChI: InChI=1S/C17H20ClN5O2S/c1-22-11-19-21-17(22)26-10-15(24)20-14-8-16(25)23(9-14)6-5-12-3-2-4-13(18)7-12/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,20,24)
• InChIKey: AKYCLKVOHMVRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8745529
• LogD (pH = 7.4): 0.8746753
• Log P: 0.8746769
• Molar Refractivity: 103.5822 cm^3
• Polarizability: 39.048157 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -4.06
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7