N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 663622
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c2cc(C(=O)NCC(N3CCOCC3)c3ncccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H22N6O2/c27-20(16-4-3-5-17(12-16)26-14-23-24-15-26)22-13-19(18-6-1-2-7-21-18)25-8-10-28-11-9-25/h1-7,12,14-15,19H,8-11,13H2,(H,22,27)
• InChIKey: XBNOMFNJZPBBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3687027
• LogD (pH = 7.4): 0.44951323
• Log P: 0.45064795
• Molar Refractivity: 116.9701 cm^3
• Polarizability: 40.60016 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: -0.89
• LOG S: -1.21
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6