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

• ChemBase编号: 655136
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2nc3n(c2)ccs3)n[nH]c1=O
• InChI: InChI=1S/C16H20N6O2S/c1-2-22-13(18-19-15(22)24)9-11-3-5-20(6-4-11)14(23)12-10-21-7-8-25-16(21)17-12/h7-8,10-11H,2-6,9H2,1H3,(H,19,24)
• InChIKey: MYAZSHAMDBGVBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9827448
• LogD (pH = 7.4): 0.9824704
• Log P: 0.98277694
• 摩尔折射率: 105.1364 cm^3
• 极化性: 34.964725 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: 1.07
• LOG S: -2.74
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4