2-[3-(2-methylpropyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 487795
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: n1(nc(nc1CCc1c[nH]nc1)CC(C)C)CC(=O)O
• Canonical SMILES: CC(Cc1nn(c(n1)CCc1c[nH]nc1)CC(=O)O)C
• InChI: InChI=1S/C13H19N5O2/c1-9(2)5-11-16-12(18(17-11)8-13(19)20)4-3-10-6-14-15-7-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: SHDWVAHZQYPDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methylpropyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-isobutyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7565782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.013987133
• LogD (pH = 7.4): -1.5175529
• Log P: 1.5493078
• Molar Refractivity: 86.072 cm^3
• Polarizability: 27.729288 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -1.67
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7