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

• ChemBase编号: 533633
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N7O2/c1-3-21(9-14-17-10(2)24-19-14)15(23)13-8-22(20-18-13)12-6-4-11(16)5-7-12/h8,11-12H,3-7,9,16H2,1-2H3/t11-,12+
• InChIKey: NBPCVXIYRWHOOL-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-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-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-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): -2.9358413
• LogD (pH = 7.4): -2.5544713
• Log P: 0.26907894
• 摩尔折射率: 100.0881 cm^3
• 极化性: 32.960968 Å^3
• 极化表面积: 115.96 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: 1
• Log P: -1.54
• LOG S: -1.63
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5