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

• ChemBase ID: 726815
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H25N7O2/c1-26-13-16(14-4-2-3-5-19-14)20-17(25)15-12-24(22-21-15)11-10-23-8-6-18-7-9-23/h2-5,12,16,18H,6-11,13H2,1H3,(H,20,25)
• InChIKey: UWHQHZGXWZPLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664315
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.442774
• LogD (pH = 7.4): -2.1079137
• Log P: -0.28363377
• Molar Refractivity: 108.4183 cm^3
• Polarizability: 37.340446 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.11
• LOG S: -0.88
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 8