1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 613959
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H19N7OS/c24-16(15-9-14(19-20-15)13-1-8-25-10-13)22-5-2-21(3-6-22)4-7-23-12-17-11-18-23/h1,8-12H,2-7H2,(H,19,20)
• InChIKey: BUAGIXMCODGBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.239873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16667418
• LogD (pH = 7.4): 0.6596297
• Log P: 0.6991219
• 摩尔折射率: 108.5813 cm^3
• 极化性: 36.896606 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.32
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5