2-[5-(1H-1,3-benzodiazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 584643
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: c1(n(nc(n1)C)CC(=O)O)Cn1cnc2c1cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C13H13N5O2/c1-9-15-12(18(16-9)7-13(19)20)6-17-8-14-10-4-2-3-5-11(10)17/h2-5,8H,6-7H2,1H3,(H,19,20)
• InChIKey: LYILHFLWHQHNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-1,3-benzodiazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1,3-benzodiazol-1-ylmethyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(1H-benzimidazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6065443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36356974
• LogD (pH = 7.4): -1.8264325
• Log P: -0.19303745
• Molar Refractivity: 82.5913 cm^3
• Polarizability: 27.893673 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.48
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4