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

• ChemBase编号: 583417
• 分子式: C22H20ClF3N4O2S
• 平均质量: 496.9330096
• 单一同位素质量: 496.09475924
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H20ClF3N4O2S/c1-14(23)13-33-21-29-28-19(30(21)15-7-9-16(32-2)10-8-15)11-12-27-20(31)17-5-3-4-6-18(17)22(24,25)26/h3-10H,1,11-13H2,2H3,(H,27,31)
• InChIKey: XTJHUMMENCTLFR-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-methoxyphenyl)-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-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.625873
• LogD (pH = 7.4): 4.625899
• Log P: 4.6258993
• 摩尔折射率: 135.5879 cm^3
• 极化性: 46.430782 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -7.88
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8