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

• ChemBase ID: 822876
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: c1(C(=O)N(CCN2CCOCC2)CC)[nH]nnc1
• Canonical SMILES: CCN(C(=O)c1cnn[nH]1)CCN1CCOCC1
• InChI: InChI=1S/C11H19N5O2/c1-2-16(11(17)10-9-12-14-13-10)4-3-15-5-7-18-8-6-15/h9H,2-8H2,1H3,(H,12,13,14)
• InChIKey: IRVRDXUEKIDKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6691804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4832233
• LogD (pH = 7.4): -1.8813202
• Log P: -1.3208886
• Molar Refractivity: 68.6939 cm^3
• Polarizability: 25.391026 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -1.28
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5