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

• ChemBase编号: 433906
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-19(22-23-20(25)26)18-6-5-13-24(15-18)14-17-9-7-16(8-10-17)11-12-21(2,3)27/h7-10,18,27H,4-6,13-15H2,1-3H3,(H,23,26)
• InChIKey: NLNFIFBNTVIPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3587712
• LogD (pH = 7.4): 2.1175566
• Log P: 2.791278
• 摩尔折射率: 104.5006 cm^3
• 极化性: 40.600067 Å^3
• 极化表面积: 68.17 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: 2
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6