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

• ChemBase编号: 701788
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1onc(n1)CC
• InChI: InChI=1S/C16H25N7O2/c1-3-14-18-15(25-20-14)10-22(4-2)16(24)13-9-23(21-19-13)12-7-5-11(17)6-8-12/h9,11-12H,3-8,10,17H2,1-2H3/t11-,12+
• InChIKey: ZXJUJSCYKXFWST-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2868714
• LogD (pH = 7.4): -1.9055014
• Log P: 0.91804886
• 摩尔折射率: 104.715 cm^3
• 极化性: 34.788113 Å^3
• 极化表面积: 115.96 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: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.18
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6