3-(5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 341707
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(sc(cc1)CN1CC(C1)Oc1cc(OC)ccc1)c1n[nH]cc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N3O2S/c1-22-13-3-2-4-14(9-13)23-15-10-21(11-15)12-16-5-6-18(24-16)17-7-8-19-20-17/h2-9,15H,10-12H2,1H3,(H,19,20)
• InChIKey: VUFRNAPTJGLEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}thiophen-2-yl)-1H-pyrazole
• Synonyms: 3-(5-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-2-thienyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3163517
• LogD (pH = 7.4): 3.4579532
• Log P: 3.5361102
• Molar Refractivity: 94.4429 cm^3
• Polarizability: 37.704094 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.02
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6