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

• ChemBase编号: 755658
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1sc(c(c1)C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1sc(c(c1)C)C)C
• InChI: InChI=1S/C11H13N3O2S/c1-6-4-9(17-7(6)2)11-12-8(3)13-14(11)5-10(15)16/h4H,5H2,1-3H3,(H,15,16)
• InChIKey: OGCZERWQPXWTBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5093665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5439318
• LogD (pH = 7.4): -0.23645507
• Log P: 2.5760372
• 摩尔折射率: 86.9335 cm^3
• 极化性: 24.724121 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.34
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3