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

• ChemBase编号: 778970
• 分子式: C19H19ClN4O2S2
• 平均质量: 434.96276
• 单一同位素质量: 434.06379555
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2cccs2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C19H19ClN4O2S2/c1-13(20)12-28-19-23-22-17(9-10-21-18(25)16-4-3-11-27-16)24(19)14-5-7-15(26-2)8-6-14/h3-8,11H,1,9-10,12H2,2H3,(H,21,25)
• InChIKey: BYYMQJZBXIQMMP-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-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.154476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.660906
• LogD (pH = 7.4): 3.6609316
• Log P: 3.660932
• 摩尔折射率: 126.5041 cm^3
• 极化性: 44.042915 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8