{1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 314856
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc2c1cccc2)CO)CCc1n(ncn1)C1CCCCC1
• Canonical SMILES: OCc1nc2c(n1CCc1ncnn1C1CCCCC1)cccc2
• InChI: InChI=1S/C18H23N5O/c24-12-18-21-15-8-4-5-9-16(15)22(18)11-10-17-19-13-20-23(17)14-6-2-1-3-7-14/h4-5,8-9,13-14,24H,1-3,6-7,10-12H2
• InChIKey: RCRXREWUIMMPDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.97386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3136475
• LogD (pH = 7.4): 2.3635824
• Log P: 2.36426
• 摩尔折射率: 103.7388 cm^3
• 极化性: 36.383884 Å^3
• 极化表面积: 68.76 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: 1
• Log P: 2.73
• LOG S: -3.9
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5