N-[5-(morpholin-4-yl)pentyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 397299
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCCCCN1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c26-20(21-10-5-2-6-11-24-13-15-27-16-14-24)19-17-25(23-22-19)12-9-18-7-3-1-4-8-18/h1,3-4,7-8,17H,2,5-6,9-16H2,(H,21,26)
• InChIKey: HCGDOZLKHDKRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(morpholin-4-yl)pentyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[5-(morpholin-4-yl)pentyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[5-(4-morpholinyl)pentyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11204806
• LogD (pH = 7.4): 1.8237875
• Log P: 2.3155663
• Molar Refractivity: 117.4937 cm^3
• Polarizability: 40.292255 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -3.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10