4-[1-(pyridin-3-yl)-2-(4H-1,2,4-triazol-4-yl)ethyl]morpholine

• ChemBase ID: 575498
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1(cnnc1)CC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1cccnc1)Cn1cnnc1
• InChI: InChI=1S/C13H17N5O/c1-2-12(8-14-3-1)13(9-17-10-15-16-11-17)18-4-6-19-7-5-18/h1-3,8,10-11,13H,4-7,9H2
• InChIKey: MHSXJFJTBCVNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyridin-3-yl)-2-(4H-1,2,4-triazol-4-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[1-(pyridin-3-yl)-2-(1,2,4-triazol-4-yl)ethyl]morpholine
• Synonyms: 4-[1-pyridin-3-yl-2-(4H-1,2,4-triazol-4-yl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2286248
• LogD (pH = 7.4): -0.5375186
• Log P: -0.515288
• Molar Refractivity: 73.3452 cm^3
• Polarizability: 27.422567 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.29
• LOG S: 0.59
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4