N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 364653
• 分子式: C16H19F3N4O2S
• 平均质量: 388.4078696
• 单一同位素质量: 388.11808153
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2S/c1-23-13(21-22-15(23)26-10-9-25-2)7-8-20-14(24)11-5-3-4-6-12(11)16(17,18)19/h3-6H,7-10H2,1-2H3,(H,20,24)
• InChIKey: SCZVXLCMGYEHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.168832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1105676
• LogD (pH = 7.4): 2.110623
• Log P: 2.1106236
• 摩尔折射率: 96.1924 cm^3
• 极化性: 34.634697 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -5.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7