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

• ChemBase ID: 728254
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCCc1ccccn1
• InChI: InChI=1S/C17H25N7O/c25-17(20-7-3-5-15-4-1-2-6-19-15)16-14-24(22-21-16)13-12-23-10-8-18-9-11-23/h1-2,4,6,14,18H,3,5,7-13H2,(H,20,25)
• InChIKey: QSBJSUSTGPOUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.731477
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1169984
• LogD (pH = 7.4): -1.7477422
• Log P: 0.0770594
• Molar Refractivity: 107.0839 cm^3
• Polarizability: 36.627934 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -1.12
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 8