1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 364812
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(c(n(nc1C)CCC)C)Cn1c(c2nc([nH]c2)C)c(nc1)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1)C
• InChI: InChI=1S/C22H26N6/c1-5-11-28-16(3)19(15(2)26-28)13-27-14-24-21(18-9-7-6-8-10-18)22(27)20-12-23-17(4)25-20/h6-10,12,14H,5,11,13H2,1-4H3,(H,23,25)
• InChIKey: DEFSXKICNXJHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazole
• Synonyms: 3'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7592442
• LogD (pH = 7.4): 3.4119012
• Log P: 3.4317942
• Molar Refractivity: 123.2407 cm^3
• Polarizability: 44.817894 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: 3.41
• LOG S: -4.84
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6