(1S,2S,4R)-4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 723791
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [C@@]12(c3nc(n[nH]3)Cc3ccccc3)C([C@@]([C@H](C1)O)(CC2)C)(C)C
• Canonical SMILES: O[C@H]1C[C@]2(C([C@]1(C)CC2)(C)C)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-17(2)18(3)9-10-19(17,12-14(18)23)16-20-15(21-22-16)11-13-7-5-4-6-8-13/h4-8,14,23H,9-12H2,1-3H3,(H,20,21,22)/t14-,18+,19-/m0/s1
• InChIKey: XYUPFYAONZZBHV-KYNGSXCRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R)-4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,2S,4R)-4-(5-benzyl-2H-1,2,4-triazol-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• 别名: (1S*,2S*,4R*)-4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 9.25746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9793203
• LogD (pH = 7.4): 3.9738379
• Log P: 3.9796603
• 摩尔折射率: 91.5694 cm^3
• 极化性: 35.104336 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3