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

• ChemBase编号: 602494
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2S/c24-18(25)12-26-19-22-21-17(23(19)14-6-2-1-3-7-14)10-13-11-20-16-9-5-4-8-15(13)16/h1-9,11,20H,10,12H2,(H,24,25)
• InChIKey: OBKSQEZTGHSBJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9582238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7569233
• LogD (pH = 7.4): 0.12610294
• Log P: 3.3112419
• 摩尔折射率: 112.9361 cm^3
• 极化性: 40.36074 Å^3
• 极化表面积: 83.8 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.59
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6