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

• ChemBase编号: 452055
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(nn(c2C)CC)C)CCC1)CC
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C18H28N6O2/c1-6-23-16(20-21(5)18(23)26)14-9-8-10-22(11-14)17(25)15-12(3)19-24(7-2)13(15)4/h14H,6-11H2,1-5H3
• InChIKey: BHRRGOHZEMQTGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.083048
• LogD (pH = 7.4): 1.0834975
• Log P: 1.0835032
• 摩尔折射率: 111.6148 cm^3
• 极化性: 37.185394 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.36
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4