3-({4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 494133
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: c1(nnn(c1)CC1CS(=O)(=O)CC1)c1scc(c1)CN1CCCC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1nnc(c1)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2S2/c21-24(22)6-3-13(12-24)9-20-10-15(17-18-20)16-7-14(11-23-16)8-19-4-1-2-5-19/h7,10-11,13H,1-6,8-9,12H2
• InChIKey: HFHAIQKFAFPFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0628405
• LogD (pH = 7.4): -0.41897467
• Log P: 1.0752802
• 摩尔折射率: 107.0044 cm^3
• 极化性: 38.549675 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.2
• LOG S: -1.03
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5