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

• ChemBase编号: 361172
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(=O)C)Cn1cccn1
• InChI: InChI=1S/C16H15N5O3S/c1-11(22)12-4-2-5-13(8-12)21-14(9-20-7-3-6-17-20)18-19-16(21)25-10-15(23)24/h2-8H,9-10H2,1H3,(H,23,24)
• InChIKey: RADHPDFVAKTBBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.342689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1390874
• LogD (pH = 7.4): -2.3865829
• Log P: 0.807336
• 摩尔折射率: 115.9328 cm^3
• 极化性: 35.745686 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.75
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7