2-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 737602
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C15H15N5O2/c1-11-10-20(18-17-11)9-8-19-7-6-16-14(19)12-4-2-3-5-13(12)15(21)22/h2-7,10H,8-9H2,1H3,(H,21,22)
• InChIKey: HDEBEYGFQJAOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]imidazol-2-yl}benzoic acid
• Synonyms: 2-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.021353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.355711
• LogD (pH = 7.4): -0.8135447
• Log P: 0.41971374
• Molar Refractivity: 102.2082 cm^3
• Polarizability: 30.570234 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.04
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5