4-(2-ethoxyphenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 575536
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C17H24N6O2/c1-3-23-13-18-16(20-23)19-17(24)22-11-9-21(10-12-22)14-7-5-6-8-15(14)25-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,24)
• InChIKey: XIAZSHNXZIEVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethoxyphenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(2-ethoxyphenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0388577
• LogD (pH = 7.4): 2.0390472
• Log P: 2.0390737
• 摩尔折射率: 109.9236 cm^3
• 极化性: 35.801212 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5