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

• ChemBase编号: 843131
• 分子式: C19H18ClFN4OS2
• 平均质量: 436.9538232
• 单一同位素质量: 436.05945912
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H18ClFN4OS2/c1-12(20)11-27-19-24-23-17(25(19)15-6-4-14(21)5-7-15)9-10-22-18(26)16-8-3-13(2)28-16/h3-8H,1,9-11H2,2H3,(H,22,26)
• InChIKey: SYCVTRCWWOHOSV-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-5-methylthiophene-2-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.570663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.60714
• LogD (pH = 7.4): 4.607166
• Log P: 4.6071663
• 摩尔折射率: 125.3136 cm^3
• 极化性: 42.97665 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8