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

• ChemBase编号: 720302
• 分子式: C14H12F3N3O2S
• 平均质量: 343.3241896
• 单一同位素质量: 343.0602323
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C14H12F3N3O2S/c15-14(16,17)9-2-1-3-10(6-9)20-12(8-4-5-8)18-19-13(20)23-7-11(21)22/h1-3,6,8H,4-5,7H2,(H,21,22)
• InChIKey: MMQMEERSMHSJAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.951169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4731292
• LogD (pH = 7.4): -0.15405154
• Log P: 3.0357847
• 摩尔折射率: 90.5006 cm^3
• 极化性: 29.731672 Å^3
• 极化表面积: 68.01 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: 1
• Log P: 2.27
• LOG S: -3.25
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5