N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 386114
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: Cc1cc(n(n1)CCN(C(=O)C1CCCCCN1C)C)C
• InChI: InChI=1S/C16H28N4O/c1-13-12-14(2)20(17-13)11-10-19(4)16(21)15-8-6-5-7-9-18(15)3/h12,15H,5-11H2,1-4H3
• InChIKey: JTEDHPRSERBATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N,1-dimethylazepane-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4059414
• LogD (pH = 7.4): 0.3635055
• Log P: 1.3759658
• 摩尔折射率: 96.9102 cm^3
• 极化性: 32.921917 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4