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

• ChemBase编号: 545474
• 分子式: C18H20ClFN4OS
• 平均质量: 394.8940032
• 单一同位素质量: 394.10303818
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C18H20ClFN4OS/c1-3-4-5-17(25)21-11-10-16-22-23-18(26-12-13(2)19)24(16)15-8-6-14(20)7-9-15/h3,6-9H,1-2,4-5,10-12H2,(H,21,25)
• InChIKey: ALNKIPMDINWYJQ-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)pent-4-enamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.391501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4799087
• LogD (pH = 7.4): 3.4799342
• Log P: 3.4799347
• 摩尔折射率: 116.5699 cm^3
• 极化性: 40.251503 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10