2-[3-(2-methoxyethyl)-5-[2-(pyridin-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 524770
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1(nc(nc1CCc1ccncc1)CCOC)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)CCc1ccncc1)CC(=O)O
• InChI: InChI=1S/C14H18N4O3/c1-21-9-6-12-16-13(18(17-12)10-14(19)20)3-2-11-4-7-15-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,19,20)
• InChIKey: HDJSNDQFKBHLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-5-[2-(pyridin-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methoxyethyl)-5-[2-(pyridin-4-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-methoxyethyl)-5-(2-pyridin-4-ylethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.586238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62041396
• LogD (pH = 7.4): -2.0828016
• Log P: -0.45156515
• Molar Refractivity: 87.604 cm^3
• Polarizability: 28.874094 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.01
• LOG S: -0.92
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8