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

• ChemBase ID: 682026
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1ncccc1C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1ncccc1C
• InChI: InChI=1S/C18H26N6O/c1-14-5-4-10-20-16(14)7-11-21-18(25)17-13-24(23-22-17)12-8-15-6-2-3-9-19-15/h4-5,10,13,15,19H,2-3,6-9,11-12H2,1H3,(H,21,25)
• InChIKey: OZLSGBMMHKUVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9393861
• LogD (pH = 7.4): -1.3934736
• Log P: 1.2594236
• Molar Refractivity: 107.9976 cm^3
• Polarizability: 36.861736 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -1.88
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7