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

• ChemBase编号: 354769
• 分子式: C17H18FN5O2S
• 平均质量: 375.4205232
• 单一同位素质量: 375.11652406
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nc(c(c1C)C)C)c1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1F)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H18FN5O2S/c1-10-11(2)21-22(12(10)3)8-15-19-20-17(26-9-16(24)25)23(15)14-7-5-4-6-13(14)18/h4-7H,8-9H2,1-3H3,(H,24,25)
• InChIKey: JHLJNIPCIWEVEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.718552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5155639
• LogD (pH = 7.4): -0.8942908
• Log P: 1.9153664
• 摩尔折射率: 120.5288 cm^3
• 极化性: 36.9857 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.74
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6