1-[2-(piperidin-2-yl)ethyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 542201
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C17H22N8O/c26-17(19-11-16-22-21-15-6-2-4-9-25(15)16)14-12-24(23-20-14)10-7-13-5-1-3-8-18-13/h2,4,6,9,12-13,18H,1,3,5,7-8,10-11H2,(H,19,26)
• InChIKey: LSABTENUORXDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperidin-2-ylethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.630539
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5235288
• LogD (pH = 7.4): -3.1063826
• Log P: -0.4744242
• Molar Refractivity: 110.3577 cm^3
• Polarizability: 36.266605 Å^3
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -3.16
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 6