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

• ChemBase编号: 594141
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCN1CCNCC1)C1CCOCC1
• InChI: InChI=1S/C16H28N6O2/c1-2-22(14-3-11-24-12-4-14)16(23)15-13-21(19-18-15)10-9-20-7-5-17-6-8-20/h13-14,17H,2-12H2,1H3
• InChIKey: GEACKKKWEPCKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(2-piperazin-1-ylethyl)-N-(tetrahydro-2H-pyran-4-yl)-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): -3.6417987
• LogD (pH = 7.4): -2.3193924
• Log P: -0.495217
• 摩尔折射率: 103.8168 cm^3
• 极化性: 35.286716 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.62
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6