5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 710038
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)C(n1cccc1)Cc1[nH]cnc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C(n1cccc1)Cc1cnc[nH]1)C
• InChI: InChI=1S/C19H20N6/c1-14-6-5-7-17(10-14)25-19(22-15(2)23-25)18(24-8-3-4-9-24)11-16-12-20-13-21-16/h3-10,12-13,18H,11H2,1-2H3,(H,20,21)
• InChIKey: XVJFRBDWVPRONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[2-(3H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1,2,4-triazole
• Synonyms: 5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4568717
• LogD (pH = 7.4): 3.0031676
• Log P: 3.1517003
• Molar Refractivity: 98.9101 cm^3
• Polarizability: 37.284546 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.0
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5