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

• ChemBase编号: 511309
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n3c(nc2C)scc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H22N6O2S/c1-4-22-14(19-20(3)17(22)25)12-6-5-7-21(10-12)15(24)13-11(2)18-16-23(13)8-9-26-16/h8-9,12H,4-7,10H2,1-3H3
• InChIKey: AXBFEMIOEAXSPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83852214
• LogD (pH = 7.4): 0.8392704
• Log P: 0.83927995
• 摩尔折射率: 110.145 cm^3
• 极化性: 36.718246 Å^3
• 极化表面积: 73.52 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.34
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 3