3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 713009
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCSCC1)C
• Canonical SMILES: CC(C(=O)N1CCSCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C12H20N4OS/c1-9(8-16-11(3)13-10(2)14-16)12(17)15-4-6-18-7-5-15/h9H,4-8H2,1-3H3
• InChIKey: WRKDUWHVBIDTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]thiomorpholine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63465565
• LogD (pH = 7.4): 0.63558316
• Log P: 0.635595
• 摩尔折射率: 85.5348 cm^3
• 极化性: 28.074932 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.71
• 极化表面积: 51.02 Å^2