1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 854464
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: n1(C2CN(C2)Cc2c(cc3c(c2)OCO3)Cl)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-10-3-11(2)20(18-10)13-7-19(8-13)6-12-4-15-16(5-14(12)17)22-9-21-15/h3-5,13H,6-9H2,1-2H3
• InChIKey: MZBTYOPJJVWFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-3,5-dimethylpyrazole
• Synonyms: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2021515
• LogD (pH = 7.4): 2.582849
• Log P: 2.5906754
• Molar Refractivity: 95.6072 cm^3
• Polarizability: 32.691357 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.11
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3