4-[2-(1H-pyrazol-1-yl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 569699
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C14H19N5O/c20-14(13-10-15-16-11-13)18-7-2-12(3-8-18)4-9-19-6-1-5-17-19/h1,5-6,10-12H,2-4,7-9H2,(H,15,16)
• InChIKey: RAZOMIAZENDLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 1-(1H-pyrazol-4-ylcarbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64021075
• LogD (pH = 7.4): 0.6392286
• Log P: 0.64038044
• Molar Refractivity: 88.5376 cm^3
• Polarizability: 28.482187 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.14
• LOG S: -2.38
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4