4-{4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}thiomorpholine

• ChemBase ID: 616867
• Molecular Formular: C17H16ClN5S
• Molecular Mass: 357.86044
• Monoisotopic Mass: 357.08149422
• SMILES: n1(ncc(c1)c1nc(N2CCSCC2)ncc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)c1ccnc(n1)N1CCSCC1
• InChI: InChI=1S/C17H16ClN5S/c18-14-3-1-2-4-16(14)23-12-13(11-20-23)15-5-6-19-17(21-15)22-7-9-24-10-8-22/h1-6,11-12H,7-10H2
• InChIKey: JTKPZESVPZEEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}thiomorpholine
• IUPAC Traditional name: 4-{4-[1-(2-chlorophenyl)pyrazol-4-yl]pyrimidin-2-yl}thiomorpholine
• Synonyms: 4-{4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.919218
• LogD (pH = 7.4): 3.9206448
• Log P: 3.9206629
• Molar Refractivity: 100.3877 cm^3
• Polarizability: 39.291256 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -5.54
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3