5-({4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 643774
• 分子式: C17H12N6O2S
• 平均质量: 364.38118
• 单一同位素质量: 364.07424465
• SMILES: c1(nnn(c1)Cc1sc(C(=O)O)cc1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1nnc(c1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H12N6O2S/c24-17(25)15-5-4-12(26-15)9-23-10-14(21-22-23)11-7-19-16(20-8-11)13-3-1-2-6-18-13/h1-8,10H,9H2,(H,24,25)
• InChIKey: JQRZXCUDJCXHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)thiophene-2-carboxylic acid
• 别名: 5-{[4-(2-pyridin-2-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3584456
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.68217313
• LogD (pH = 7.4): -0.64335424
• Log P: 2.682298
• 摩尔折射率: 116.1719 cm^3
• 极化性: 37.18977 Å^3
• 极化表面积: 106.68 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 5