2-[5-(2,6-dimethylpyrimidin-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 720588
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1nc(nn1CC(=O)O)Cc1cccs1
• InChI: InChI=1S/C15H15N5O2S/c1-9-6-12(17-10(2)16-9)15-18-13(7-11-4-3-5-23-11)19-20(15)8-14(21)22/h3-6H,7-8H2,1-2H3,(H,21,22)
• InChIKey: POPAWNJRSNRBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dimethylpyrimidin-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2,6-dimethylpyrimidin-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2,6-dimethylpyrimidin-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.09239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2110107
• LogD (pH = 7.4): -0.48564103
• Log P: 2.487762
• 摩尔折射率: 107.0661 cm^3
• 极化性: 32.537144 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.13
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5