1-[2-(methylsulfanyl)ethyl]-4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 363649
• 分子式: C16H29N7OS
• 平均质量: 367.51276
• 单一同位素质量: 367.21542958
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H29N7OS/c1-25-13-12-21-6-9-22(10-7-21)16(24)15-14-23(19-18-15)11-8-20-4-2-17-3-5-20/h14,17H,2-13H2,1H3
• InChIKey: MDEZSLFVUUMDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-[2-(methylthio)ethyl]-4-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.654914
• LogD (pH = 7.4): -2.0986688
• Log P: -0.17372234
• 摩尔折射率: 113.7687 cm^3
• 极化性: 39.16447 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.93
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 7