4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]thiomorpholine

• ChemBase ID: 437411
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(C(=O)N2CCSCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCSCC1
• InChI: InChI=1S/C11H17N3OS/c1-9(2)14-8-10(7-12-14)11(15)13-3-5-16-6-4-13/h7-9H,3-6H2,1-2H3
• InChIKey: UBXGVSMPDREOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-(1-isopropylpyrazole-4-carbonyl)thiomorpholine
• Synonyms: 4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.833628
• LogD (pH = 7.4): 0.8336399
• Log P: 0.83364004
• Molar Refractivity: 78.3607 cm^3
• Polarizability: 25.132748 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.02
• LOG S: -2.27
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2