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

• ChemBase编号: 521059
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2nc(sc2)NC)CC1)C)CC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-22-13(19-20(3)16(22)24)9-11-5-7-21(8-6-11)14(23)12-10-25-15(17-2)18-12/h10-11H,4-9H2,1-3H3,(H,17,18)
• InChIKey: XHQVYOPZVLBPSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2022612
• LogD (pH = 7.4): 1.2022688
• Log P: 1.202269
• 摩尔折射率: 97.4542 cm^3
• 极化性: 35.907383 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: -2.15
• LOG S: -1.33
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5