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

• ChemBase编号: 324525
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cnccc1)Cn1nc(c(c1C)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-10-11(2)20-21(12(10)3)8-14-18-19-16(25-9-15(23)24)22(14)13-5-4-6-17-7-13/h4-7H,8-9H2,1-3H3,(H,23,24)
• InChIKey: IFYWARBFFMGXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5391314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55541223
• LogD (pH = 7.4): -2.064402
• Log P: -0.09338322
• 摩尔折射率: 118.1555 cm^3
• 极化性: 36.394814 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: -0.17
• LOG S: -2.58
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6