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

• ChemBase编号: 514891
• 分子式: C20H21ClN4O2S2
• 平均质量: 448.98934
• 单一同位素质量: 448.07944561
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2sccc2C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H21ClN4O2S2/c1-13-9-11-28-18(13)19(26)22-10-8-17-23-24-20(29-12-14(2)21)25(17)15-4-6-16(27-3)7-5-15/h4-7,9,11H,2,8,10,12H2,1,3H3,(H,22,26)
• InChIKey: XBWKXXCNJSWVRE-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)-3-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)-3-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}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.794028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1743274
• LogD (pH = 7.4): 4.174353
• Log P: 4.1743536
• 摩尔折射率: 131.5453 cm^3
• 极化性: 45.796215 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: 3.32
• LOG S: -7.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8