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

• ChemBase编号: 509358
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCN1CCNCC1)CC1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-2-22(13-15-3-11-25-12-4-15)17(24)16-14-23(20-19-16)10-9-21-7-5-18-6-8-21/h14-15,18H,2-13H2,1H3
• InChIKey: RBGWOQZYCPKXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-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-ylmethyl)-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): -3.1812134
• LogD (pH = 7.4): -1.8588018
• Log P: -0.034616254
• 摩尔折射率: 108.6348 cm^3
• 极化性: 37.121407 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7