(5-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-ethoxyphenyl)methanol

• ChemBase编号: 600596
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(n(nc1C)CCn1c(ncc1)c1cc(c(cc1)OCC)CO)C
• Canonical SMILES: CCOc1ccc(cc1CO)c1nccn1CCn1nc(nc1C)C
• InChI: InChI=1S/C18H23N5O2/c1-4-25-17-6-5-15(11-16(17)12-24)18-19-7-8-22(18)9-10-23-14(3)20-13(2)21-23/h5-8,11,24H,4,9-10,12H2,1-3H3
• InChIKey: NXRAINWXWBRHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{1-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]imidazol-2-yl}-2-ethoxyphenyl)methanol
• 别名: (5-{1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.572326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0648942
• LogD (pH = 7.4): 1.6878047
• Log P: 1.7117586
• 摩尔折射率: 118.2704 cm^3
• 极化性: 36.787846 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.33
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7