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

• ChemBase编号: 756558
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C17H28N6O2/c1-6-8-9-15-19-23(17(25)22(15)7-2)12-16(24)20(4)11-14-10-18-21(5)13(14)3/h10H,6-9,11-12H2,1-5H3
• InChIKey: UZCQUJPWPKJJQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3040243
• LogD (pH = 7.4): 1.3042592
• Log P: 1.3042622
• 摩尔折射率: 107.9024 cm^3
• 极化性: 36.347298 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.68
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 8