2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 713152
• 分子式: C11H16N4O3S
• 平均质量: 284.33474
• 单一同位素质量: 284.09431139
• SMILES: c1(n(nc(n1)C)CC(=O)O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C11H16N4O3S/c1-6-12-9(15(14-6)4-8(16)17)7-5-19-11(2,3)10(18)13-7/h7H,4-5H2,1-3H3,(H,13,18)(H,16,17)
• InChIKey: BFOUIRYBPFCDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5993445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9279785
• LogD (pH = 7.4): -3.410613
• Log P: -0.026610501
• 摩尔折射率: 81.7556 cm^3
• 极化性: 26.942953 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.88
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3