4-methyl-1-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole

• ChemBase ID: 324044
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(n(ccn1)CCn1nnc(c1)C)C(c1ccccc1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-13-12-21(19-18-13)11-10-20-9-8-17-16(20)14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3
• InChIKey: JACFCQOEAFHBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-methyl-1-{2-[2-(1-phenylethyl)imidazol-1-yl]ethyl}-1,2,3-triazole
• Synonyms: 4-methyl-1-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -3.1
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 93.5875 cm^3
• Polarizability: 31.149544 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6767513
• LogD (pH = 7.4): 2.4762871
• Log P: 2.558918