ethyl 2-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-amido}cyclohexyl)acetate

• ChemBase编号: 423778
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-2-28-18(26)12-20(10-4-3-5-11-20)22-19(27)17-14-25(24-23-17)13-15-6-8-16(21)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,22,27)
• InChIKey: HGSXSFKBXCGZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-amido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-amido}cyclohexyl)acetate
• 别名: ethyl [1-({[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 11.944361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7496517
• LogD (pH = 7.4): 3.749641
• Log P: 3.749652
• 摩尔折射率: 117.5444 cm^3
• 极化性: 40.834625 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.92
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6