3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 370565
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: N1(C(c2sccc2)CC1)C(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(N1CCC1c1cccs1)CCc1cnn(c1)C
• InChI: InChI=1S/C14H17N3OS/c1-16-10-11(9-15-16)4-5-14(18)17-7-6-12(17)13-3-2-8-19-13/h2-3,8-10,12H,4-7H2,1H3
• InChIKey: LOUNASNAMQVWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one
• Synonyms: 1-methyl-4-{3-oxo-3-[2-(2-thienyl)azetidin-1-yl]propyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7092854
• LogD (pH = 7.4): 1.7093874
• Log P: 1.7093887
• Molar Refractivity: 86.5547 cm^3
• Polarizability: 28.684294 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: 1.11
• LOG S: -2.16
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4