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

• ChemBase编号: 659758
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(nc(n2)OC)OC)CC1)CC
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H23N7O3/c1-4-22-11(19-20-15(22)23)9-10-5-7-21(8-6-10)12-16-13(24-2)18-14(17-12)25-3/h10H,4-9H2,1-3H3,(H,20,23)
• InChIKey: HXIKGALTJCVYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1904173
• LogD (pH = 7.4): 2.190168
• Log P: 2.1904747
• 摩尔折射率: 92.8388 cm^3
• 极化性: 34.00471 Å^3
• 极化表面积: 105.07 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: 7
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.97
• 极化表面积: 111.05 Å^2
• 可自由旋转的化学键: 6