(2E)-N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 617714
• 分子式: C23H22ClFN4O2S
• 平均质量: 472.9627832
• 单一同位素质量: 472.11360286
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C23H22ClFN4O2S/c1-16(24)15-32-23-28-27-21(29(23)19-8-6-18(25)7-9-19)13-14-26-22(30)12-5-17-3-10-20(31-2)11-4-17/h3-12H,1,13-15H2,2H3,(H,26,30)/b12-5+
• InChIKey: KNWFNSAVWCNBHO-LFYBBSHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3959837
• LogD (pH = 7.4): 4.39601
• Log P: 4.3960104
• 摩尔折射率: 139.5763 cm^3
• 极化性: 48.74177 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: 4.17
• LOG S: -7.85
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9