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

• ChemBase编号: 474374
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H22N8O2/c1-2-13-17-12(19-24-13)9-16-14(23)11-10-22(20-18-11)8-7-21-5-3-15-4-6-21/h10,15H,2-9H2,1H3,(H,16,23)
• InChIKey: RKMYAMVOGCYFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.343126
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7320237
• LogD (pH = 7.4): -2.3213935
• Log P: -0.49317285
• 摩尔折射率: 99.503 cm^3
• 极化性: 32.663834 Å^3
• 极化表面积: 114.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.57
• 极化表面积: 114.0 Å^2
• 可自由旋转的化学键: 7