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

• ChemBase编号: 454196
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nn(c(n1)COCCOC)C1Cc2c(C1)cccc2)c1nc(sc1)C
• Canonical SMILES: COCCOCc1nc(nn1C1Cc2c(C1)cccc2)c1csc(n1)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-20-17(12-26-13)19-21-18(11-25-8-7-24-2)23(22-19)16-9-14-5-3-4-6-15(14)10-16/h3-6,12,16H,7-11H2,1-2H3
• InChIKey: NTKPYULLMZEHLN-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-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(2-methoxyethoxy)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(2-methoxyethoxy)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-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): 3.1598537
• LogD (pH = 7.4): 3.1598928
• Log P: 3.1598933
• 摩尔折射率: 123.1087 cm^3
• 极化性: 39.000053 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7