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

• ChemBase编号: 776645
• 分子式: C14H15F3N4O2S
• 平均质量: 360.3547096
• 单一同位素质量: 360.0867814
• SMILES: n1(c(nnc1SCC(=O)O)CN(C)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(Cc1nnc(n1c1ccccc1C(F)(F)F)SCC(=O)O)C
• InChI: InChI=1S/C14H15F3N4O2S/c1-20(2)7-11-18-19-13(24-8-12(22)23)21(11)10-6-4-3-5-9(10)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,22,23)
• InChIKey: NXVRBBMQJPXIKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7818358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37280038
• LogD (pH = 7.4): -0.98604494
• Log P: -0.36974812
• 摩尔折射率: 96.5304 cm^3
• 极化性: 32.02714 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.51
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6