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

• ChemBase ID: 588708
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)c1cc2nn[nH]c2cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc2c(c1)nn[nH]2)C1CC1
• InChI: InChI=1S/C13H12N6O2/c20-11(21)6-19-13(14-12(17-19)7-1-2-7)8-3-4-9-10(5-8)16-18-15-9/h3-5,7H,1-2,6H2,(H,20,21)(H,15,16,18)
• InChIKey: WDQLPAGCTWFZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.684711
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.054655634
• LogD (pH = 7.4): -1.6368463
• Log P: 1.7645845
• Molar Refractivity: 95.3454 cm^3
• Polarizability: 28.895853 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -1.74
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4