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

• ChemBase编号: 465090
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(c(nnc1SCC(=O)O)C(OC(C)C)C)c1ccccc1
• Canonical SMILES: CC(OC(c1nnc(n1c1ccccc1)SCC(=O)O)C)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(2)21-11(3)14-16-17-15(22-9-13(19)20)18(14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
• InChIKey: WUIFYUVIKNPZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7043154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75084156
• LogD (pH = 7.4): -0.75784737
• Log P: 2.5461657
• 摩尔折射率: 97.2424 cm^3
• 极化性: 33.709965 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.51
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7