N,N-diphenyl-4-(1H-1,2,3-triazole-5-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 332139
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]nnc2)CC1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N(c1ccccc1)c1ccccc1)N1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C20H20N6O2/c27-19(18-15-21-23-22-18)24-11-13-25(14-12-24)20(28)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22,23)
• InChIKey: JQOQPJXLROFIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diphenyl-4-(1H-1,2,3-triazole-5-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N,N-diphenyl-4-(3H-1,2,3-triazole-4-carbonyl)piperazine-1-carboxamide
• 别名: N,N-diphenyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.1301527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5293305
• LogD (pH = 7.4): 0.48860326
• Log P: 1.618285
• 摩尔折射率: 105.1983 cm^3
• 极化性: 39.102604 Å^3
• 极化表面积: 85.43 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3