4-cyclopentyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230326
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)S)C2CCCC2)ccc1
• Canonical SMILES: Sc1nnc(n1C1CCCC1)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3S2/c22-26(23,20-8-10-24-11-9-20)15-7-3-4-13(12-15)16-18-19-17(25)21(16)14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,19,25)
• InChIKey: XMVYTFGXHSZIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclopentyl-5-[3-(morpholine-4-sulfonyl)phenyl]-1,2,4-triazole-3-thiol
• 别名: 4-Cyclopentyl-5-[3-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03483859
• PubChem SID: 164286236
• PubChem CID: 2363246

理论计算性质

• Acid pKa: 7.563236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1061592
• LogD (pH = 7.4): 1.8938103
• Log P: 2.109812
• 摩尔折射率: 114.1494 cm^3
• 极化性: 40.631332 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.459

产品相关信息

• 纯度: 95%