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

• ChemBase编号: 795197
• 分子式: C10H15N3O2S
• 平均质量: 241.31
• 单一同位素质量: 241.08849774
• SMILES: c1(n(c(nn1)SCC(=O)O)C)C1C(C1)(C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)C1CC1(C)C
• InChI: InChI=1S/C10H15N3O2S/c1-10(2)4-6(10)8-11-12-9(13(8)3)16-5-7(14)15/h6H,4-5H2,1-3H3,(H,14,15)
• InChIKey: XEOLFDXAPSEILP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.852673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5814882
• LogD (pH = 7.4): -2.1587968
• Log P: 0.9592567
• 摩尔折射率: 63.4537 cm^3
• 极化性: 23.75979 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.24
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4