1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 843684
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H17N5O2S/c24-17(15-13-23(20-19-15)14-5-2-1-3-6-14)21-8-10-22(11-9-21)18(25)16-7-4-12-26-16/h1-7,12-13H,8-11H2
• InChIKey: IXMVECICUYVEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-(1-phenyl-1,2,3-triazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.203101
• LogD (pH = 7.4): 2.203101
• Log P: 2.203101
• 摩尔折射率: 99.1582 cm^3
• 极化性: 37.141354 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3