2-{[5-(1-ethyl-1H-pyrazol-3-yl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 718126
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cnccc1)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)c1nnc(n1c1cccnc1)SCC(=O)O
• InChI: InChI=1S/C14H14N6O2S/c1-2-19-7-5-11(18-19)13-16-17-14(23-9-12(21)22)20(13)10-4-3-6-15-8-10/h3-8H,2,9H2,1H3,(H,21,22)
• InChIKey: GUSXRAQLVXBYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1-ethyl-1H-pyrazol-3-yl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(1-ethylpyrazol-3-yl)-4-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-ethyl-1H-pyrazol-3-yl)-4-pyridin-3-yl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5143974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37399158
• LogD (pH = 7.4): -1.911663
• Log P: 0.16447747
• 摩尔折射率: 118.9117 cm^3
• 极化性: 33.6263 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.56
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6