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

• ChemBase编号: 687155
• 分子式: C20H21ClN4O2S2
• 平均质量: 448.98934
• 单一同位素质量: 448.07944561
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccc(s2)C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H21ClN4O2S2/c1-13(21)12-28-20-24-23-18(25(20)15-5-7-16(27-3)8-6-15)10-11-22-19(26)17-9-4-14(2)29-17/h4-9H,1,10-12H2,2-3H3,(H,22,26)
• InChIKey: RZMUIUKMIISCGK-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)-5-methylthiophene-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)-5-methylthiophene-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}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.570663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.306767
• LogD (pH = 7.4): 4.3067927
• Log P: 4.3067927
• 摩尔折射率: 131.5604 cm^3
• 极化性: 45.79986 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: 3.72
• LOG S: -7.36
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8