4-ethyl-3-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 824704
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2nc3n(c2)ccs3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C16H20N6O2S/c1-2-22-14(18-19-15(22)24)11-3-5-20(6-4-11)13(23)9-12-10-21-7-8-25-16(21)17-12/h7-8,10-11H,2-6,9H2,1H3,(H,19,24)
• InChIKey: JUDVDZPDNTWHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76294553
• LogD (pH = 7.4): 0.7738829
• Log P: 0.7743408
• 摩尔折射率: 104.6127 cm^3
• 极化性: 35.158833 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4