2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 392242
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(C2CN(c3ncccn3)CCC2)c(cn[nH]1)CC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H19N5/c1-2-11-9-17-18-13(11)12-5-3-8-19(10-12)14-15-6-4-7-16-14/h4,6-7,9,12H,2-3,5,8,10H2,1H3,(H,17,18)
• InChIKey: WCWOXRVNRNQQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrimidine
• Synonyms: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.251036
• LogD (pH = 7.4): 2.2535012
• Log P: 2.2535326
• Molar Refractivity: 77.0678 cm^3
• Polarizability: 28.084496 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.4
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3