1-[2-(methylsulfanyl)ethyl]-4-(1H-1,2,3-triazole-5-carbonyl)piperazine

• ChemBase编号: 374131
• 分子式: C10H17N5OS
• 平均质量: 255.33988
• 单一同位素质量: 255.11538119
• SMILES: c1(C(=O)N2CCN(CC2)CCSC)[nH]nnc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C10H17N5OS/c1-17-7-6-14-2-4-15(5-3-14)10(16)9-8-11-13-12-9/h8H,2-7H2,1H3,(H,11,12,13)
• InChIKey: DHJBLAAMKQFRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-4-(1H-1,2,3-triazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-4-(3H-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-[2-(methylthio)ethyl]-4-(1H-1,2,3-triazol-5-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 5.8713746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6930468
• LogD (pH = 7.4): -1.5062771
• Log P: -1.422759
• 摩尔折射率: 70.0277 cm^3
• 极化性: 25.894262 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.71
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4