1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 622055
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c1(C(=O)N2CCN(Cc3sc(c4n[nH]cc4)cc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1nc[nH]n1)N1CCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C15H17N7OS/c23-15(14-16-10-18-20-14)22-7-5-21(6-8-22)9-11-1-2-13(24-11)12-3-4-17-19-12/h1-4,10H,5-9H2,(H,17,19)(H,16,18,20)
• InChIKey: XAUKAVNIWUZWHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.234746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21042721
• LogD (pH = 7.4): 1.1592796
• Log P: 1.1230694
• 摩尔折射率: 93.2405 cm^3
• 极化性: 35.15212 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.76
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4