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

• ChemBase编号: 370649
• 分子式: C16H26N8O2
• 平均质量: 362.43004
• 单一同位素质量: 362.21787211
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C16H26N8O2/c1-3-14-18-15(26-20-14)12-23(4-2)16(25)13-11-24(21-19-13)10-9-22-7-5-17-6-8-22/h11,17H,3-10,12H2,1-2H3
• InChIKey: AZMFYLPPJOTCCI-UHFFFAOYSA-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-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1465852
• LogD (pH = 7.4): -1.7360526
• Log P: 0.09219808
• 摩尔折射率: 109.1483 cm^3
• 极化性: 36.31753 Å^3
• 极化表面积: 105.21 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: 8
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.87
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 8