3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 521987
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(c2n[nH]c3c2CCC3)n(nc(n1)c1cnccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1n[nH]c2c1CCC2)c1cccnc1
• InChI: InChI=1S/C17H18N6O2S/c24-26(25)8-6-12(10-26)23-17(15-13-4-1-5-14(13)20-21-15)19-16(22-23)11-3-2-7-18-9-11/h2-3,7,9,12H,1,4-6,8,10H2,(H,20,21)
• InChIKey: OAKNQGYUZHKIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(pyridin-3-yl)-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.040718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0587362
• LogD (pH = 7.4): 1.0653653
• Log P: 1.0654507
• 摩尔折射率: 129.2704 cm^3
• 极化性: 38.19758 Å^3
• 极化表面积: 106.42 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.63
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 3