N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 595874
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(=O)n(nc1C1CNCCC1)CC(=O)Nc1c(n(nc1C)CC)C)CC
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)Cn1nc(n(c1=O)CC)C1CCCNC1)C
• InChI: InChI=1S/C18H29N7O2/c1-5-23-17(14-8-7-9-19-10-14)22-25(18(23)27)11-15(26)20-16-12(3)21-24(6-2)13(16)4/h14,19H,5-11H2,1-4H3,(H,20,26)
• InChIKey: CMZDKEMAHYALDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.17349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6046176
• LogD (pH = 7.4): -1.352722
• Log P: 0.5316717
• 摩尔折射率: 115.7403 cm^3
• 极化性: 38.908813 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6