4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 557309
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: S1(=O)(=O)CCN(Cc2c(n3nccc3)ccc(c2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCS(=O)(=O)CC1)n1cccn1
• InChI: InChI=1S/C15H19N3O2S/c1-13-3-4-15(18-6-2-5-16-18)14(11-13)12-17-7-9-21(19,20)10-8-17/h2-6,11H,7-10,12H2,1H3
• InChIKey: NUCZBGITTRZFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1700464
• LogD (pH = 7.4): 1.1741862
• Log P: 1.1742393
• Molar Refractivity: 83.6054 cm^3
• Polarizability: 33.341354 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -1.16
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3