1-(thiophen-3-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 836917
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1cnn(c1)CCN1CCN(Cc2cscc2)CC1
• Canonical SMILES: c1scc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H19N5S/c1-8-19-10-13(1)9-17-4-2-16(3-5-17)6-7-18-12-14-11-15-18/h1,8,10-12H,2-7,9H2
• InChIKey: RBWGGGUBZJEPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(thiophen-3-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(3-thienylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2931933
• LogD (pH = 7.4): 0.4586341
• Log P: 1.0852654
• 摩尔折射率: 89.9231 cm^3
• 极化性: 29.635454 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -0.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5