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

• ChemBase编号: 794846
• 分子式: C21H17ClF4N4OS
• 平均质量: 484.8974928
• 单一同位素质量: 484.07477274
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H17ClF4N4OS/c1-13(22)12-32-20-29-28-18(30(20)15-8-6-14(23)7-9-15)10-11-27-19(31)16-4-2-3-5-17(16)21(24,25)26/h2-9H,1,10-12H2,(H,27,31)
• InChIKey: XYHSGTAQXZWTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.926246
• LogD (pH = 7.4): 4.926272
• Log P: 4.9262724
• 摩尔折射率: 129.3411 cm^3
• 极化性: 43.657883 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -8.39
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8