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

• ChemBase ID: 530696
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H22N6O2/c27-20(18-15-26(24-23-18)16-6-2-1-3-7-16)22-14-19(17-8-4-5-9-21-17)25-10-12-28-13-11-25/h1-9,15,19H,10-14H2,(H,22,27)
• InChIKey: NIIVADXRTQWFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6851703
• LogD (pH = 7.4): 1.7379868
• Log P: 1.738728
• Molar Refractivity: 105.1522 cm^3
• Polarizability: 40.60415 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -1.61
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6