(3S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-N,N-dimethylazepan-3-amine

• ChemBase编号: 357958
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC[C@@H](C1)N(C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-23-11-10-21-16(12-14(2)18-21)17(22)20-9-7-6-8-15(13-20)19(3)4/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1
• InChIKey: DVJBKBAPCNHJMJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.211426
• LogD (pH = 7.4): -0.61742765
• Log P: 0.9890798
• 摩尔折射率: 103.9256 cm^3
• 极化性: 35.253067 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.83
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6