3-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 822331
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3sc(c4n[nH]cc4)cc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H22N4O2S2/c21-24(22)10-4-13(12-24)20-8-6-19(7-9-20)11-14-1-2-16(23-14)15-3-5-17-18-15/h1-3,5,13H,4,6-12H2,(H,17,18)
• InChIKey: IYXQEZPVBBGPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.047027133
• LogD (pH = 7.4): 0.7577765
• Log P: 0.7886929
• 摩尔折射率: 96.3274 cm^3
• 极化性: 39.09909 Å^3
• 极化表面积: 69.3 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: 1
• Log P: -0.36
• LOG S: -0.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4