3-(azocan-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 721442
• Molecular Formular: C14H25N5OS
• Molecular Mass: 311.4462
• Monoisotopic Mass: 311.17798145
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H25N5OS/c20-13(15-7-11-21-14-12-16-18-17-14)6-10-19-8-4-2-1-3-5-9-19/h12H,1-11H2,(H,15,20)(H,16,17,18)
• InChIKey: KIBJJQYNUFDGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• Synonyms: 3-azocan-1-yl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5626717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1331534
• LogD (pH = 7.4): -1.0335524
• Log P: -0.6461778
• Molar Refractivity: 87.1838 cm^3
• Polarizability: 33.433075 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.52
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7