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

• ChemBase编号: 775250
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H24N6O2/c24-13-16(14-4-2-1-3-5-14)19-17(25)15-12-23(21-20-15)11-10-22-8-6-18-7-9-22/h1-5,12,16,18,24H,6-11,13H2,(H,19,25)/t16-/m0/s1
• InChIKey: QAMUAUAFHFKCQJ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.788116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0893865
• LogD (pH = 7.4): -1.7668992
• Log P: 0.05725106
• 摩尔折射率: 106.2711 cm^3
• 极化性: 36.3088 Å^3
• 极化表面积: 95.31 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: 3
• Log P: -0.27
• LOG S: -2.79
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 7