2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 606593
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(C2CN(C2)Cc2c(OCC(=O)O)cccc2)nc(cc1C)C
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-12-7-13(2)20(18-12)15-9-19(10-15)8-14-5-3-4-6-16(14)23-11-17(21)22/h3-7,15H,8-11H2,1-2H3,(H,21,22)
• InChIKey: MINYKEBQFMKWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4836133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9314554
• LogD (pH = 7.4): -1.5655848
• Log P: -0.9152446
• Molar Refractivity: 97.5833 cm^3
• Polarizability: 33.219006 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -4.91
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6