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

• ChemBase编号: 576114
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c1(nc(nn1C)CCOCC)Cc1nc(sc1)C
• Canonical SMILES: CCOCCc1nn(c(n1)Cc1csc(n1)C)C
• InChI: InChI=1S/C12H18N4OS/c1-4-17-6-5-11-14-12(16(3)15-11)7-10-8-18-9(2)13-10/h8H,4-7H2,1-3H3
• InChIKey: VYDJKFLHHUCNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-ethoxyethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole
• 别名: 3-(2-ethoxyethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 1.6876333
• LogD (pH = 7.4): 1.6895388
• Log P: 1.6895632
• 摩尔折射率: 83.101 cm^3
• 极化性: 26.928617 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: 0.84
• LOG S: -1.86
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6