ethyl 2-(2-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 443670
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H27N5O3S/c1-2-27-19(26)16-13-28-17(21-16)8-10-20-18(25)15-12-24(23-22-15)11-9-14-6-4-3-5-7-14/h12-14H,2-11H2,1H3,(H,20,25)
• InChIKey: ZEUQULIIYBWYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(2-{[1-(2-cyclohexylethyl)-1,2,3-triazol-4-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.72711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2008743
• LogD (pH = 7.4): 3.2008572
• Log P: 3.2008753
• 摩尔折射率: 117.5938 cm^3
• 极化性: 40.462112 Å^3
• 极化表面积: 99.0 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.53
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 8