1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 487876
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1(C2CN(C2)C/C=C/c2ccc(cc2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O/c1-14-11-15(2)21(19-14)17-12-20(13-17)10-4-5-16-6-8-18(22-3)9-7-16/h4-9,11,17H,10,12-13H2,1-3H3/b5-4+
• InChIKey: FWZALTZKESJKLZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-3,5-dimethylpyrazole
• Synonyms: 1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5934106
• LogD (pH = 7.4): 2.7371619
• Log P: 2.8156416
• Molar Refractivity: 101.8173 cm^3
• Polarizability: 34.380783 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -2.99
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5