4-({3-[3-(2H-1,3-benzodioxol-5-yl)phenyl]-1H-pyrazol-1-yl}methyl)-3-methylpyridine

• ChemBase ID: 482264
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: n1n(ccc1c1cc(c2cc3c(OCO3)cc2)ccc1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccc(n1)c1cccc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19N3O2/c1-16-13-24-9-7-20(16)14-26-10-8-21(25-26)19-4-2-3-17(11-19)18-5-6-22-23(12-18)28-15-27-22/h2-13H,14-15H2,1H3
• InChIKey: GFPCEFFUUYKYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(2H-1,3-benzodioxol-5-yl)phenyl]-1H-pyrazol-1-yl}methyl)-3-methylpyridine
• IUPAC Traditional name: 4-({3-[3-(2H-1,3-benzodioxol-5-yl)phenyl]pyrazol-1-yl}methyl)-3-methylpyridine
• Synonyms: 4-({3-[3-(1,3-benzodioxol-5-yl)phenyl]-1H-pyrazol-1-yl}methyl)-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3348866
• LogD (pH = 7.4): 4.715435
• Log P: 4.7248626
• Molar Refractivity: 118.1256 cm^3
• Polarizability: 43.784344 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.53
• LOG S: -4.46
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4