2-[1-(2,4-dichlorophenyl)-5-(morpholin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 322176
• Molecular Formular: C14H15Cl2N5O2
• Molecular Mass: 356.2072
• Monoisotopic Mass: 355.06028011
• SMILES: n1(c(nc(n1)CC(=O)N)C1OCCNC1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CNCCO1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N5O2/c15-8-1-2-10(9(16)5-8)21-14(11-7-18-3-4-23-11)19-13(20-21)6-12(17)22/h1-2,5,11,18H,3-4,6-7H2,(H2,17,22)
• InChIKey: CJDJUKNDCBMHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,4-dichlorophenyl)-5-(morpholin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,4-dichlorophenyl)-5-(morpholin-2-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2,4-dichlorophenyl)-5-morpholin-2-yl-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5798867
• LogD (pH = 7.4): 1.1136093
• Log P: 1.5781852
• Molar Refractivity: 87.3889 cm^3
• Polarizability: 34.107105 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.34
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4