1-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 757290
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(n(nc1C1CCOCC1)c1cc2c(cc1)CCC2)C(O)C
• Canonical SMILES: CC(c1nc(nn1c1ccc2c(c1)CCC2)C1CCOCC1)O
• InChI: InChI=1S/C18H23N3O2/c1-12(22)18-19-17(14-7-9-23-10-8-14)20-21(18)16-6-5-13-3-2-4-15(13)11-16/h5-6,11-12,14,22H,2-4,7-10H2,1H3
• InChIKey: OHSUSOQWLNWIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: 1-[2-(2,3-dihydro-1H-inden-5-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethanol
• 别名: 1-[1-(2,3-dihydro-1H-inden-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.667758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.020448
• LogD (pH = 7.4): 3.0204525
• Log P: 3.0204527
• 摩尔折射率: 90.4869 cm^3
• 极化性: 34.54834 Å^3
• 极化表面积: 60.17 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: 2.67
• LOG S: -3.77
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3