4-ethyl-3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 844974
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-5-24-18(21-22(4)19(24)25)15-9-12-23(13-10-15)14-17-7-6-16(27-17)8-11-20(2,3)26/h6-7,15,26H,5,9-10,12-14H2,1-4H3
• InChIKey: BOYCYFFWCVYGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}piperidin-4-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04590634
• LogD (pH = 7.4): 1.6863885
• Log P: 2.9043672
• 摩尔折射率: 106.2253 cm^3
• 极化性: 41.12197 Å^3
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.9
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 6