N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 495090
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(c(c(c1C)CCNC(=O)C1N(C)CCCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C17H30N4O/c1-5-21-14(3)15(13(2)19-21)10-11-18-17(22)16-9-7-6-8-12-20(16)4/h16H,5-12H2,1-4H3,(H,18,22)
• InChIKey: MGWOGPSTRAAZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.675762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98496866
• LogD (pH = 7.4): 0.789547
• Log P: 1.7205111
• 摩尔折射率: 102.0407 cm^3
• 极化性: 34.681187 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5