N-(1H-1,2,3-benzotriazol-4-yl)-4-(2-ethylphenyl)piperazine-1-carboxamide

• ChemBase编号: 655192
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CCN(c2c(CC)cccc2)CC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C19H22N6O/c1-2-14-6-3-4-9-17(14)24-10-12-25(13-11-24)19(26)20-15-7-5-8-16-18(15)22-23-21-16/h3-9H,2,10-13H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: OQGFFNJBCSECNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.488607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3439121
• LogD (pH = 7.4): 3.315789
• Log P: 3.349029
• 摩尔折射率: 103.582 cm^3
• 极化性: 38.923103 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.65
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3