5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 388977
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(n(nc(n1)CCOC)c1ccc(cc1)OC)Cc1sc(nc1C)C
• Canonical SMILES: COCCc1nc(n(n1)c1ccc(cc1)OC)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-16(25-13(2)19-12)11-18-20-17(9-10-23-3)21-22(18)14-5-7-15(24-4)8-6-14/h5-8H,9-11H2,1-4H3
• InChIKey: SAYFNEVGZZJMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-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): 2.7789376
• LogD (pH = 7.4): 2.7824376
• Log P: 2.7824824
• 摩尔折射率: 99.0215 cm^3
• 极化性: 37.830757 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: 2.88
• LOG S: -4.27
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7