N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 739497
• 分子式: C20H20F3N5OS
• 平均质量: 435.4659096
• 单一同位素质量: 435.13406595
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc(C(F)(F)F)ccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C20H20F3N5OS/c1-28-17(26-27-19(28)30-13-16-7-2-3-9-24-16)8-10-25-18(29)12-14-5-4-6-15(11-14)20(21,22)23/h2-7,9,11H,8,10,12-13H2,1H3,(H,25,29)
• InChIKey: YOCPCIKXIIIFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.662471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6505487
• LogD (pH = 7.4): 2.6740794
• Log P: 2.6743886
• 摩尔折射率: 111.0782 cm^3
• 极化性: 40.87346 Å^3
• 极化表面积: 72.7 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: 0.68
• LOG S: -7.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8