4-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 468069
• Molecular Formular: C14H20N6O3
• Molecular Mass: 320.347
• Monoisotopic Mass: 320.15968853
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(n[nH]c2)C(=O)O)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H20N6O3/c1-2-20-12(17-18-14(20)23)9-4-3-5-19(7-9)8-10-6-15-16-11(10)13(21)22/h6,9H,2-5,7-8H2,1H3,(H,15,16)(H,18,23)(H,21,22)
• InChIKey: LRMMFVMUOXKRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.810266
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9906527
• LogD (pH = 7.4): -2.1748052
• Log P: -1.9900115
• Molar Refractivity: 83.5674 cm^3
• Polarizability: 31.146925 Å^3
• Polar Surface Area: 113.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.55
• LOG S: -1.52
• Polar Surface Area: 119.9 Å^2
• Rotatable Bonds: 5