{5-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol

• ChemBase编号: 446947
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(n(ncn1)c1cc2c(cc1)CCC2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H15N3O2/c20-9-14-6-7-15(21-14)16-17-10-18-19(16)13-5-4-11-2-1-3-12(11)8-13/h4-8,10,20H,1-3,9H2
• InChIKey: BSONCROAXHCURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]furan-2-yl}methanol
• 别名: {5-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.682244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6178963
• LogD (pH = 7.4): 2.6178982
• Log P: 2.6178985
• 摩尔折射率: 90.6609 cm^3
• 极化性: 30.763275 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.39
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 3