3-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 594445
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c1(n(cnc1c1ccccc1)CC1N(Cc2c(C1)cccc2)C)c1ncc[nH]1
• Canonical SMILES: CN1Cc2ccccc2CC1Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-27-14-19-10-6-5-9-18(19)13-20(27)15-28-16-26-21(17-7-3-2-4-8-17)22(28)23-24-11-12-25-23/h2-12,16,20H,13-15H2,1H3,(H,24,25)
• InChIKey: AASNUTUXJRGCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-{[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-methyl-3-[(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.024305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83728105
• LogD (pH = 7.4): 2.970739
• Log P: 3.7806022
• Molar Refractivity: 122.2191 cm^3
• Polarizability: 44.712738 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -3.95
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4