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

• ChemBase编号: 336848
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C(Cn2nc(nc2C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C18H29N7O2/c1-6-24-16(21-22(5)18(24)27)15-7-9-23(10-8-15)17(26)12(2)11-25-14(4)19-13(3)20-25/h12,15H,6-11H2,1-5H3
• InChIKey: NTESGRLPSVAQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5258064
• LogD (pH = 7.4): 1.5267419
• Log P: 1.5267538
• 摩尔折射率: 113.6205 cm^3
• 极化性: 38.4498 Å^3
• 极化表面积: 86.93 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: 5
• 质子供体: 0
• Log P: -1.4
• LOG S: -2.05
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 5