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

• ChemBase编号: 430295
• 分子式: C19H15FN4O2S
• 平均质量: 382.4114032
• 单一同位素质量: 382.08997496
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c[nH]c2c1cccc2)c1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H15FN4O2S/c20-14-6-2-4-8-16(14)24-17(22-23-19(24)27-11-18(25)26)9-12-10-21-15-7-3-1-5-13(12)15/h1-8,10,21H,9,11H2,(H,25,26)
• InChIKey: ZDTRKAXRNKZLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9326177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8751485
• LogD (pH = 7.4): 0.2550668
• Log P: 3.4539437
• 摩尔折射率: 113.1525 cm^3
• 极化性: 40.015053 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.85
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6