3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanoic acid

• ChemBase ID: 794327
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(n(c(nn1)C1CCN(CCC(=O)O)CC1)C)Cn1nccc1
• Canonical SMILES: OC(=O)CCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-19-13(11-21-7-2-6-16-21)17-18-15(19)12-3-8-20(9-4-12)10-5-14(22)23/h2,6-7,12H,3-5,8-11H2,1H3,(H,22,23)
• InChIKey: MTHQYPWUSCBULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propanoic acid
• Synonyms: 3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.264375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.063905
• LogD (pH = 7.4): -3.0704198
• Log P: -3.0626237
• Molar Refractivity: 97.9197 cm^3
• Polarizability: 32.21169 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -5.01
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6