1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 534569
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: n1(c(ncn1)Cc1ncsc1)c1c2c(ccc1)CCC2
• Canonical SMILES: c1scc(n1)Cc1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C15H14N4S/c1-3-11-4-2-6-14(13(11)5-1)19-15(16-9-18-19)7-12-8-20-10-17-12/h2,4,6,8-10H,1,3,5,7H2
• InChIKey: LZLYHQZPOHTWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3819177
• LogD (pH = 7.4): 3.3822734
• Log P: 3.382278
• 摩尔折射率: 80.474 cm^3
• 极化性: 30.284819 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.7
• LOG S: -3.56
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3