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

• ChemBase编号: 374103
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)c1c(ncs1)C
• Canonical SMILES: COCCc1nn(c(n1)c1scnc1C)Cc1cccc(c1)C
• InChI: InChI=1S/C17H20N4OS/c1-12-5-4-6-14(9-12)10-21-17(16-13(2)18-11-23-16)19-15(20-21)7-8-22-3/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: SMIYKPRABOMNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-(3-methylbenzyl)-5-(4-methyl-1,3-thiazol-5-yl)-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): 3.0804684
• LogD (pH = 7.4): 3.0805268
• Log P: 3.0805275
• 摩尔折射率: 114.2521 cm^3
• 极化性: 35.33259 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.95
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6