N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine-2-carboxamide

• ChemBase ID: 440965
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1c(n[nH]c1CCNC(=O)C1OCCNC1)c1cnccc1
• Canonical SMILES: O=C(C1CNCCO1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H18N6O2/c21-14(11-9-16-6-7-22-11)17-5-3-12-18-13(20-19-12)10-2-1-4-15-8-10/h1-2,4,8,11,16H,3,5-7,9H2,(H,17,21)(H,18,19,20)
• InChIKey: ARCBIVSVWPVQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}morpholine-2-carboxamide
• Synonyms: N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.177776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7180629
• LogD (pH = 7.4): -1.1006374
• Log P: -0.9892836
• Molar Refractivity: 91.0714 cm^3
• Polarizability: 31.248026 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.41
• LOG S: -1.51
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5