4-[3-(1H-pyrazol-1-yl)benzoyl]thiomorpholine

• ChemBase ID: 863613
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: C(=O)(N1CCSCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCSCC1
• InChI: InChI=1S/C14H15N3OS/c18-14(16-7-9-19-10-8-16)12-3-1-4-13(11-12)17-6-2-5-15-17/h1-6,11H,7-10H2
• InChIKey: AQEOULUSHCHHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-1-yl)benzoyl]thiomorpholine
• IUPAC Traditional name: 4-[3-(pyrazol-1-yl)benzoyl]thiomorpholine
• Synonyms: 4-[3-(1H-pyrazol-1-yl)benzoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7181582
• LogD (pH = 7.4): 1.7182148
• Log P: 1.7182155
• Molar Refractivity: 78.6516 cm^3
• Polarizability: 29.934914 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: 0.67
• LOG S: -1.77
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2