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

• ChemBase编号: 343367
• 分子式: C22H19ClF2N4OS
• 平均质量: 460.9272664
• 单一同位素质量: 460.09361637
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1cc(F)ccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C22H19ClF2N4OS/c1-15(23)14-31-22-28-27-20(29(22)19-8-6-17(24)7-9-19)11-12-26-21(30)10-5-16-3-2-4-18(25)13-16/h2-10,13H,1,11-12,14H2,(H,26,30)/b10-5+
• InChIKey: IYVZFJAZPLWKNM-BJMVGYQFSA-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-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)acrylamide

理论计算性质

Provided by Chembridge

• LOG S: -8.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 4.39

JChem

• 摩尔折射率: 133.3295 cm^3
• 极化性: 45.908913 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
• Acid pKa: 13.870912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.696357
• LogD (pH = 7.4): 4.696383
• Log P: 4.6963835