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

• ChemBase编号: 329959
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(c(nc(n1)Cc1sccc1)COCCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCOCc1nc(nn1C1Cc2c(C1)cccc2)Cc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-24-8-9-25-14-20-21-19(13-18-7-4-10-26-18)22-23(20)17-11-15-5-2-3-6-16(15)12-17/h2-7,10,17H,8-9,11-14H2,1H3
• InChIKey: SHPNBJLQRKIFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8544657
• LogD (pH = 7.4): 3.8544765
• Log P: 3.8544767
• 摩尔折射率: 114.6567 cm^3
• 极化性: 39.16815 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8