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

• ChemBase编号: 757623
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nc(s2)NCC)C)CC1)C)CC
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H26N6O2S/c1-5-18-16-19-11(3)13(26-16)15(24)22-9-7-12(8-10-22)14-20-21(4)17(25)23(14)6-2/h12H,5-10H2,1-4H3,(H,18,19)
• InChIKey: XIRNFOBDHQPVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2482523
• LogD (pH = 7.4): 1.2484324
• Log P: 1.2484348
• 摩尔折射率: 102.3753 cm^3
• 极化性: 37.65955 Å^3
• 极化表面积: 81.14 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: -1.43
• LOG S: -2.05
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5