4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]thiomorpholine

• ChemBase ID: 694049
• Molecular Formular: C14H23N3OS
• Molecular Mass: 281.41692
• Monoisotopic Mass: 281.15618337
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCSCC1)CC(C)C
• InChI: InChI=1S/C14H23N3OS/c1-4-17-13(10-12(15-17)9-11(2)3)14(18)16-5-7-19-8-6-16/h10-11H,4-9H2,1-3H3
• InChIKey: CSIIIZNPUFBERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]thiomorpholine
• Synonyms: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9004809
• LogD (pH = 7.4): 1.900559
• Log P: 1.9005599
• Molar Refractivity: 92.1874 cm^3
• Polarizability: 30.567703 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.92
• LOG S: -2.04
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4