1-(1,4-dioxan-2-ylmethyl)-4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazole

• ChemBase ID: 453961
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2n(cnc2c2ccccc2)CC2OCCOC2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)c1n(cnc1c1ccccc1)CC1COCCO1)C
• InChI: InChI=1S/C20H24N4O2/c1-15(2)24-11-17(10-22-24)20-19(16-6-4-3-5-7-16)21-14-23(20)12-18-13-25-8-9-26-18/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3
• InChIKey: ZHKGYAHTAGMDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxan-2-ylmethyl)-4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC Traditional name: 1-(1,4-dioxan-2-ylmethyl)-5-(1-isopropylpyrazol-4-yl)-4-phenylimidazole
• Synonyms: 4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1-isopropyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.542088
• LogD (pH = 7.4): 2.6722794
• Log P: 2.6742883
• Molar Refractivity: 111.5464 cm^3
• Polarizability: 41.1022 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.52
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5