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

• ChemBase编号: 642638
• 分子式: C15H14F3N3O2S
• 平均质量: 357.3507696
• 单一同位素质量: 357.07588236
• SMILES: n1(c(nnc1SCC(=O)O)C1CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)C1CCC1
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)10-6-1-2-7-11(10)21-13(9-4-3-5-9)19-20-14(21)24-8-12(22)23/h1-2,6-7,9H,3-5,8H2,(H,22,23)
• InChIKey: CONJBVKGZNNXCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.06774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.031099
• LogD (pH = 7.4): 0.3585333
• Log P: 3.4803534
• 摩尔折射率: 95.1016 cm^3
• 极化性: 31.545485 Å^3
• 极化表面积: 68.01 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: 1
• Log P: 2.83
• LOG S: -3.83
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5