2-(azepan-1-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide

• ChemBase编号: 692405
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)C(=O)N1CCCCCC1)C
• Canonical SMILES: CN(C(=O)C(=O)N1CCCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C15H24N4O2/c1-12-13(10-16-18(12)3)11-17(2)14(20)15(21)19-8-6-4-5-7-9-19/h10H,4-9,11H2,1-3H3
• InChIKey: IMEWDUOBHZKFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6636581
• LogD (pH = 7.4): 0.66389376
• Log P: 0.66389674
• 摩尔折射率: 93.0785 cm^3
• 极化性: 30.785995 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3