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

• ChemBase编号: 857195
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7OS/c1-13-2-3-16(26-13)14-10-15(21-20-14)17(25)23-7-4-22(5-8-23)6-9-24-12-18-11-19-24/h2-3,10-12H,4-9H2,1H3,(H,20,21)
• InChIKey: DNKOHOLJWSFBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[3-(5-methyl-2-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: 8.963883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47977716
• LogD (pH = 7.4): 1.2971953
• Log P: 1.3416888
• 摩尔折射率: 113.4217 cm^3
• 极化性: 38.660225 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: -0.32
• LOG S: -2.94
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5