2-[3-methyl-5-(2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 696363
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(nn1CCO)C)c1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C17H20N4O/c1-11-18-17(21(20-11)8-9-22)12-6-7-16-14(10-12)13-4-2-3-5-15(13)19-16/h6-7,10,19,22H,2-5,8-9H2,1H3
• InChIKey: WGAKJYQNFAKUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-5-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-methyl-5-(2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.372073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7630267
• LogD (pH = 7.4): 2.7630975
• Log P: 2.7630985
• 摩尔折射率: 108.754 cm^3
• 极化性: 34.201828 Å^3
• 极化表面积: 66.73 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: 2.82
• LOG S: -3.77
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3