N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide

• ChemBase ID: 688424
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: n1c(NC(=O)c2cc(CN(CCO)C)ccc2)cnn1CC
• Canonical SMILES: OCCN(Cc1cccc(c1)C(=O)Nc1cnn(n1)CC)C
• InChI: InChI=1S/C15H21N5O2/c1-3-20-16-10-14(18-20)17-15(22)13-6-4-5-12(9-13)11-19(2)7-8-21/h4-6,9-10,21H,3,7-8,11H2,1-2H3,(H,17,18,22)
• InChIKey: UBYJTEUXQFBZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4385188
• LogD (pH = 7.4): 0.3245959
• Log P: 1.0198509
• Molar Refractivity: 99.3206 cm^3
• Polarizability: 31.984463 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.03
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7