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

• ChemBase编号: 481640
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,2,3-triazol-4-yl}-6-methylpyridine
• IUPAC传统名: 2-{1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2,3-triazol-4-yl}-6-methylpyridine
• 别名: 2-{1-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-1,2,3-triazol-4-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4106975
• LogD (pH = 7.4): 2.8751416
• Log P: 2.9418519
• 摩尔折射率: 99.8982 cm^3
• 极化性: 35.39217 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.12
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5