1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 775476
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(C(=O)N2CCN(Cc3nc(cs3)c3ccccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6OS/c24-17(16-18-12-19-21-16)23-8-6-22(7-9-23)10-15-20-14(11-25-15)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,18,19,21)
• InChIKey: DJCGAGSQYNJYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.226956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6248465
• LogD (pH = 7.4): 1.8387002
• Log P: 1.9027494
• 摩尔折射率: 97.4145 cm^3
• 极化性: 37.427162 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4