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

• ChemBase编号: 632070
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1(c(nnc1CCNc1ccccc1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)CCNc1ccccc1
• InChI: InChI=1S/C13H16N4O2S/c1-17-11(15-16-13(17)20-9-12(18)19)7-8-14-10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3,(H,18,19)
• InChIKey: FDJFTPJRXSJEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6034424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76685685
• LogD (pH = 7.4): -2.2022378
• Log P: -0.17884399
• 摩尔折射率: 81.4229 cm^3
• 极化性: 29.666405 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.38
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7