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

• ChemBase编号: 749548
• 分子式: C20H18ClFN4OS2
• 平均质量: 448.9645232
• 单一同位素质量: 448.05945912
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C20H18ClFN4OS2/c1-14(21)13-29-20-25-24-18(26(20)16-6-4-15(22)5-7-16)10-11-23-19(27)9-8-17-3-2-12-28-17/h2-9,12H,1,10-11,13H2,(H,23,27)/b9-8+
• InChIKey: GXIZVIWYQWVZAW-CMDGGOBGSA-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-(thiophen-2-yl)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-(thiophen-2-yl)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-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.31501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4665365
• LogD (pH = 7.4): 4.4665623
• Log P: 4.4665627
• 摩尔折射率: 130.003 cm^3
• 极化性: 44.905148 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: 4.12
• LOG S: -7.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9