4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}thiomorpholine

• ChemBase ID: 345725
• Molecular Formular: C15H18ClN3S
• Molecular Mass: 307.84152
• Monoisotopic Mass: 307.09099627
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCSCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCSCC1)C
• InChI: InChI=1S/C15H18ClN3S/c1-18-10-13(11-19-5-7-20-8-6-19)15(17-18)12-3-2-4-14(16)9-12/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: FPFQUZLTQWVIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9011064
• LogD (pH = 7.4): 2.66188
• Log P: 3.3407817
• Molar Refractivity: 98.4332 cm^3
• Polarizability: 34.782032 Å^3
• Polar Surface Area: 21.06 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: 3.29
• LOG S: -3.38
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3