N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 455764
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c19-13-6-8-14(9-7-13)25-11-15(22-24-25)17(26)20-10-16-21-18(27-23-16)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10,19H2,(H,20,26)/t13-,14+
• InChIKey: BKXDSALZJNASTC-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.383869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.677805
• LogD (pH = 7.4): -1.294301
• Log P: 1.2732978
• 摩尔折射率: 121.1037 cm^3
• 极化性: 37.726673 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5