4-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-4H-1,2,4-triazole

• ChemBase编号: 383733
• 分子式: C12H19N3
• 平均质量: 205.29936
• 单一同位素质量: 205.15789762
• SMILES: [C@H]12C([C@@H](C2)C[C@@H](n2cnnc2)[C@@H]1C)(C)C
• Canonical SMILES: C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)n1cnnc1
• InChI: InChI=1S/C12H19N3/c1-8-10-4-9(12(10,2)3)5-11(8)15-6-13-14-7-15/h6-11H,4-5H2,1-3H3/t8-,9+,10-,11-/m1/s1
• InChIKey: NFXRQNHWRFIIFH-LMLFDSFASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-1,2,4-triazole
• 别名: 4-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5347925
• LogD (pH = 7.4): 1.5350502
• Log P: 1.5350534
• 摩尔折射率: 61.3292 cm^3
• 极化性: 23.13778 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1