N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethylpropanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 563383
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C(C)(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C(C)(C)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-22(7-2)16(24)15-12-23(21-20-15)14-10-8-13(9-11-14)19-17(25)18(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,25)/t13-,14+
• InChIKey: IHKYEKHDIVIHRO-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethylpropanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethylpropanamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(2,2-dimethylpropanoyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.04957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3417413
• LogD (pH = 7.4): 2.3417418
• Log P: 2.341742
• 摩尔折射率: 108.8028 cm^3
• 极化性: 37.153145 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4