2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 769343
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-2-14-18-16(20-19-14)24-11-15(22)17-10-12(13-6-5-9-23-13)21-7-3-4-8-21/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: JIGBWJRRKURHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.328444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07117263
• LogD (pH = 7.4): 1.5394835
• Log P: 1.6625266
• Molar Refractivity: 95.5879 cm^3
• Polarizability: 36.15654 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.61
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8