1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 423899
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(ncn1)Cc1cc(c(c(c1)OC)OC)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)Cc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-25-18-8-14(9-19(26-2)21(18)27-3)10-20-22-13-23-24(20)17-11-15-6-4-5-7-16(15)12-17/h4-9,13,17H,10-12H2,1-3H3
• InChIKey: YALXGLKLJAHIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(3,4,5-trimethoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3113909
• LogD (pH = 7.4): 3.311762
• Log P: 3.3117669
• 摩尔折射率: 115.0351 cm^3
• 极化性: 39.317627 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6