5-[1-butyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 632439
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(n(nc1c1oc(cc1)C)CCCC)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: CCCCn1nc(nc1C1CSC(C(=O)N1)(C)C)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O2S/c1-5-6-9-21-15(12-10-24-17(3,4)16(22)18-12)19-14(20-21)13-8-7-11(2)23-13/h7-8,12H,5-6,9-10H2,1-4H3,(H,18,22)
• InChIKey: YKWYDQCLRVYQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-butyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[1-butyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 11.244341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7653837
• LogD (pH = 7.4): 2.7653286
• Log P: 2.7653854
• 摩尔折射率: 117.8719 cm^3
• 极化性: 37.065277 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.8
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5