1-(2-aminoethyl)-N-[(2-ethoxypyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 714840
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccnc1OCC
• InChI: InChI=1S/C13H18N6O2/c1-2-21-13-10(4-3-6-15-13)8-16-12(20)11-9-19(7-5-14)18-17-11/h3-4,6,9H,2,5,7-8,14H2,1H3,(H,16,20)
• InChIKey: QDDUTJQLELACHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(2-ethoxypyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(2-ethoxypyridin-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(2-ethoxypyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589859
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.016751
• LogD (pH = 7.4): -2.1879077
• Log P: -0.12160865
• Molar Refractivity: 88.8523 cm^3
• Polarizability: 29.184668 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.12
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7