1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole

• ChemBase ID: 571624
• Molecular Formular: C24H26N6
• Molecular Mass: 398.50344
• Monoisotopic Mass: 398.22189486
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n[nH]c(c2)C2CC2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C24H26N6/c1-4-12-30-17(3)22(16(2)28-30)24-23(19-8-6-5-7-9-19)25-15-29(24)14-20-13-21(27-26-20)18-10-11-18/h4-9,13,15,18H,1,10-12,14H2,2-3H3,(H,26,27)
• InChIKey: LKBQLDNUZUMRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazole
• Synonyms: 1-allyl-4-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7783794
• LogD (pH = 7.4): 3.9004028
• Log P: 3.902255
• Molar Refractivity: 131.6156 cm^3
• Polarizability: 47.606087 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.44
• LOG S: -6.75
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 7