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

• ChemBase编号: 520353
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C16H17N5OS2/c1-11-2-3-14(24-11)12-10-13(19-18-12)15(22)20-5-7-21(8-6-20)16-17-4-9-23-16/h2-4,9-10H,5-8H2,1H3,(H,18,19)
• InChIKey: AZHWFOCBVKXYGZ-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-(1,3-thiazol-2-yl)piperazine
• IUPAC传统名: 1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• 别名: 1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-(1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• Acid pKa: 8.962919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.030898
• LogD (pH = 7.4): 3.021337
• Log P: 3.0327904
• 摩尔折射率: 96.4354 cm^3
• 极化性: 36.52359 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.16
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3