4-{1-hydroxy-2-[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}phenol

• ChemBase编号: 526655
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1n(cc(n1)CCc1ccccc1)CC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(Cn1nnc(c1)CCc1ccccc1)O
• InChI: InChI=1S/C18H19N3O2/c22-17-10-7-15(8-11-17)18(23)13-21-12-16(19-20-21)9-6-14-4-2-1-3-5-14/h1-5,7-8,10-12,18,22-23H,6,9,13H2
• InChIKey: AHSMUUMIBOHHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}phenol
• IUPAC传统名: 4-{1-hydroxy-2-[4-(2-phenylethyl)-1,2,3-triazol-1-yl]ethyl}phenol
• 别名: 4-{1-hydroxy-2-[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.221031
• LogD (pH = 7.4): 3.2174332
• Log P: 3.2210815
• 摩尔折射率: 99.7888 cm^3
• 极化性: 33.79654 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.07
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6