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

• ChemBase编号: 751897
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2nc3n(c2)ccs3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H20N6O2S/c1-3-22-13(18-19(2)16(22)24)11-4-6-20(7-5-11)14(23)12-10-21-8-9-25-15(21)17-12/h8-11H,3-7H2,1-2H3
• InChIKey: GYNVPWNQOPCHQA-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)-1-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)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-4-yl]-2-methyl-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): 1.0178237
• LogD (pH = 7.4): 1.0178511
• Log P: 1.0178515
• 摩尔折射率: 105.458 cm^3
• 极化性: 34.964725 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: -0.3
• LOG S: -2.88
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 3