N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 640022
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C17H26N8O/c1-14-12-19-3-2-15(14)20-4-5-21-17(26)16-13-25(23-22-16)11-10-24-8-6-18-7-9-24/h2-3,12-13,18H,4-11H2,1H3,(H,19,20)(H,21,26)
• InChIKey: GAJOXCUBGRHICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716317
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.597895
• LogD (pH = 7.4): -3.223007
• Log P: -0.46663916
• Molar Refractivity: 112.8631 cm^3
• Polarizability: 37.701042 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.51
• LOG S: -2.69
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 8