2-(morpholin-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase ID: 731794
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(cnn1)CCC)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-2-6-23-13-20-21-15(23)12-19-17(24)16(14-4-3-5-18-11-14)22-7-9-25-10-8-22/h3-5,11,13,16H,2,6-10,12H2,1H3,(H,19,24)
• InChIKey: PHBSYWHNUWIDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• Synonyms: 2-(4-morpholinyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.631605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.66339904
• LogD (pH = 7.4): -0.59408945
• Log P: -0.593133
• Molar Refractivity: 95.347 cm^3
• Polarizability: 36.01187 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -1.73
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7