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

• ChemBase编号: 548615
• 分子式: C17H24N4S2
• 平均质量: 348.52926
• 单一同位素质量: 348.14423879
• SMILES: c1(sc(cc1)CN1CCN(C2CCSCC2)CC1)c1n[nH]cc1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C17H24N4S2/c1-2-17(16-3-6-18-19-16)23-15(1)13-20-7-9-21(10-8-20)14-4-11-22-12-5-14/h1-3,6,14H,4-5,7-13H2,(H,18,19)
• InChIKey: PAEMDWFFVPSGSE-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-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05682693
• LogD (pH = 7.4): 1.6856102
• Log P: 2.8612695
• 摩尔折射率: 100.2295 cm^3
• 极化性: 39.835087 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.381211

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.31
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4