3-[3-(2H-1,3-benzodioxol-5-yl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

• ChemBase ID: 635022
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cc3c(OCO3)cc2)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N4O2/c1-24-13-22-11-18(24)12-25-8-7-19(23-25)17-4-2-3-15(9-17)16-5-6-20-21(10-16)27-14-26-20/h2-11,13H,12,14H2,1H3
• InChIKey: XPGCSTHBCGKWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)phenyl]-1-[(3-methylimidazol-4-yl)methyl]pyrazole
• Synonyms: 3-[3-(1,3-benzodioxol-5-yl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.92446
• LogD (pH = 7.4): 3.3890533
• Log P: 3.4543207
• Molar Refractivity: 112.9703 cm^3
• Polarizability: 41.455296 Å^3
• Polar Surface Area: 54.1 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: 3.42
• LOG S: -4.74
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 4