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

• ChemBase编号: 709392
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2scc(C#CCO)c2)CC1)CC
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H24N4O2S/c1-2-22-17(19-20-18(22)24)11-14-5-7-21(8-6-14)12-16-10-15(13-25-16)4-3-9-23/h10,13-14,23H,2,5-9,11-12H2,1H3,(H,20,24)
• InChIKey: WPHHUFYKGYRJRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.52526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0289079
• LogD (pH = 7.4): 0.65606457
• Log P: 1.909791
• 摩尔折射率: 97.0626 cm^3
• 极化性: 37.44024 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 7