2-{1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,2,3-triazol-4-yl}-6-methylpyridine

• ChemBase ID: 481640
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n1(nnc(c1)c1nc(ccc1)C)C(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cc1cccc(n1)c1nnn(c1)C(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H22N6/c1-13-6-5-7-14(19-13)15-10-23(21-20-15)16(17(2,3)4)11-22-9-8-18-12-22/h5-10,12,16H,11H2,1-4H3
• InChIKey: ISIULPCZSYKEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,2,3-triazol-4-yl}-6-methylpyridine
• IUPAC Traditional name: 2-{1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2,3-triazol-4-yl}-6-methylpyridine
• Synonyms: 2-{1-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-1,2,3-triazol-4-yl}-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4106975
• LogD (pH = 7.4): 2.8751416
• Log P: 2.9418519
• Molar Refractivity: 99.8982 cm^3
• Polarizability: 35.39217 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.12
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5