4-(1H-imidazol-2-yl)-1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-1,2,3-triazole

• ChemBase ID: 761881
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(nnn(c1)C(CCn1c(ncc1)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nccn1CCC(n1nnc(c1)c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-14-19-10-12-24(14)11-7-17(15-5-3-2-4-6-15)25-13-16(22-23-25)18-20-8-9-21-18/h2-6,8-10,12-13,17H,7,11H2,1H3,(H,20,21)
• InChIKey: MJTCOJKZZBGYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1,2,3-triazole
• Synonyms: 4-(1H-imidazol-2-yl)-1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.962752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0832437
• LogD (pH = 7.4): 1.9402874
• Log P: 2.186572
• Molar Refractivity: 116.5322 cm^3
• Polarizability: 36.484295 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.66
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6