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

• ChemBase ID: 616130
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)C1CCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCC1)c1ccncc1
• InChI: InChI=1S/C13H14N4O2/c18-11(19)8-17-13(10-2-1-3-10)15-12(16-17)9-4-6-14-7-5-9/h4-7,10H,1-3,8H2,(H,18,19)
• InChIKey: CQJUPMAWYNCLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8681128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14718619
• LogD (pH = 7.4): -1.6803224
• Log P: 1.2733691
• Molar Refractivity: 89.9152 cm^3
• Polarizability: 26.407066 Å^3
• Polar Surface Area: 80.9 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: 1.14
• LOG S: -1.66
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4