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

• ChemBase ID: 652572
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: n1(c(nc(n1)CCOC)c1cnc(nc1)c1ccncc1)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)c1cnc(nc1)c1ccncc1)CC(=O)O
• InChI: InChI=1S/C16H16N6O3/c1-25-7-4-13-20-16(22(21-13)10-14(23)24)12-8-18-15(19-9-12)11-2-5-17-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,23,24)
• InChIKey: LEYMZVXUBDVQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.728608
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0687923
• LogD (pH = 7.4): -2.4948363
• Log P: 0.4174987
• Molar Refractivity: 121.0174 cm^3
• Polarizability: 34.48806 Å^3
• Polar Surface Area: 115.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.32
• LOG S: -2.87
• Polar Surface Area: 115.91 Å^2
• Rotatable Bonds: 7