2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 696423
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)Cc2c([nH]nc2C)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O2/c1-11-15(12(2)19-18-11)10-17(21)20-8-7-16(20)13-5-4-6-14(9-13)22-3/h4-6,9,16H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: YZIIZFVSCFPMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethanone
• Synonyms: 4-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3984444
• LogD (pH = 7.4): 1.4014839
• Log P: 1.4015229
• Molar Refractivity: 86.0522 cm^3
• Polarizability: 32.4544 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.03
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4