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

• ChemBase ID: 583118
• Molecular Formular: C14H23N5OS
• Molecular Mass: 309.43032
• Monoisotopic Mass: 309.16233138
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H23N5OS/c1-3-6-19-7-5-11(9-19)8-15-13(20)10-21-14-16-12(4-2)17-18-14/h3,11H,1,4-10H2,2H3,(H,15,20)(H,16,17,18)
• InChIKey: WKKQSTQCJPBEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: N-[(1-allylpyrrolidin-3-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.95
• LOG S: -2.27
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 88.0861 cm^3
• Polarizability: 33.118385 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.121037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4893557
• LogD (pH = 7.4): 0.20011847
• Log P: 0.61113966