2-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase ID: 573716
• Molecular Formular: C16H22ClN5O
• Molecular Mass: 335.83178
• Monoisotopic Mass: 335.15128803
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)Oc1ncccn1)Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-3-14-13(15(17)21(2)20-14)11-22-9-5-12(6-10-22)23-16-18-7-4-8-19-16/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: ARWRCRZPTBPPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC Traditional name: 2-({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• Synonyms: 2-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.34464958
• LogD (pH = 7.4): 1.740954
• Log P: 1.9009509
• Molar Refractivity: 102.1229 cm^3
• Polarizability: 34.76417 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -2.42
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5