4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 434145
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C12H16N6O/c1-8-15-11(17-16-8)9-2-4-18(5-3-9)12(19)10-6-13-14-7-10/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16,17)
• InChIKey: IGIWEDRNVHQRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-1-(1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(1H-pyrazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.077742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1313633
• LogD (pH = 7.4): 0.122788705
• Log P: 0.13160422
• Molar Refractivity: 72.34 cm^3
• Polarizability: 25.801765 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.25
• LOG S: -1.34
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2