N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 714923
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: n1c(NC(=O)N2CCN(C(=O)c3sccc3)CC2)n[nH]c1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6O2S/c25-16(14-7-4-12-27-14)23-8-10-24(11-9-23)18(26)20-17-19-15(21-22-17)13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H2,19,20,21,22,26)
• InChIKey: MKGPLIXPUJSKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• 别名: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(2-thienylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.156808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4861205
• LogD (pH = 7.4): 2.418846
• Log P: 2.4870532
• 摩尔折射率: 115.1819 cm^3
• 极化性: 38.48266 Å^3
• 极化表面积: 94.22 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: 2
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3