1-[(5-phenylthiophen-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 314714
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: s1c(ccc1CN1CCN(CCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N5S/c1-2-4-17(5-3-1)19-7-6-18(25-19)14-23-10-8-22(9-11-23)12-13-24-16-20-15-21-24/h1-7,15-16H,8-14H2
• InChIKey: HGZHCVIMXNIUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-phenylthiophen-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(5-phenylthiophen-2-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-phenyl-2-thienyl)methyl]-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): 0.18460046
• LogD (pH = 7.4): 1.9586425
• Log P: 2.8616362
• 摩尔折射率: 114.6275 cm^3
• 极化性: 40.601135 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6