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

• ChemBase编号: 647081
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C18H25N5O3S/c1-2-26-18(25)15-12-27-16(20-15)8-9-19-17(24)14-11-23(22-21-14)10-13-6-4-3-5-7-13/h11-13H,2-10H2,1H3,(H,19,24)
• InChIKey: ORTQHYBKYLERHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8342593
• LogD (pH = 7.4): 2.834242
• Log P: 2.8342602
• 摩尔折射率: 112.9158 cm^3
• 极化性: 38.633953 Å^3
• 极化表面积: 99.0 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: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.88
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 7