1-[2-(piperazin-1-yl)ethyl]-N-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 709096
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1cccnc1
• InChI: InChI=1S/C16H23N7O/c24-16(19-5-3-14-2-1-4-18-12-14)15-13-23(21-20-15)11-10-22-8-6-17-7-9-22/h1-2,4,12-13,17H,3,5-11H2,(H,19,24)
• InChIKey: YDJRAUNVLXAYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperazin-1-ylethyl)-N-(2-pyridin-3-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4789941
• LogD (pH = 7.4): -2.0668983
• Log P: -0.24142522
• Molar Refractivity: 102.9067 cm^3
• Polarizability: 34.79013 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.31
• LOG S: -0.49
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7