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

• ChemBase ID: 592114
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: c1(n(nc(n1)CCOC)CC(=O)O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1c1nc(nn1CC(=O)O)CCOC
• InChI: InChI=1S/C14H19N5O3/c1-3-4-11-10(7-15-9-16-11)14-17-12(5-6-22-2)18-19(14)8-13(20)21/h7,9H,3-6,8H2,1-2H3,(H,20,21)
• InChIKey: DDFVYHSLJFIWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6053746
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.917573
• LogD (pH = 7.4): -2.402008
• Log P: 0.9806161
• Molar Refractivity: 101.5826 cm^3
• Polarizability: 30.582767 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.99
• LOG S: -1.88
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 8