N-[2-(6-methylpyridin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 787619
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H26N6O/c1-14-5-4-7-16(21-14)8-11-20-18(25)17-13-24(23-22-17)12-9-15-6-2-3-10-19-15/h4-5,7,13,15,19H,2-3,6,8-12H2,1H3,(H,20,25)
• InChIKey: LHRKQCKEWSIHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methylpyridin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(6-methylpyridin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(6-methylpyridin-2-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3791828
• LogD (pH = 7.4): -1.7765654
• Log P: 0.87737244
• Molar Refractivity: 107.5479 cm^3
• Polarizability: 36.861862 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