2-(azocan-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 730061
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(ncc(c1)CN(C(=O)CN1CCCCCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CN1CCCCCCC1)C
• InChI: InChI=1S/C20H27FN4O/c1-23(20(26)16-24-11-5-3-2-4-6-12-24)14-17-13-22-25(15-17)19-9-7-18(21)8-10-19/h7-10,13,15H,2-6,11-12,14,16H2,1H3
• InChIKey: NRGMFLPJVVVQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(azocan-1-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(1-azocanyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16963847
• LogD (pH = 7.4): 1.9290041
• Log P: 3.0010593
• 摩尔折射率: 102.223 cm^3
• 极化性: 39.31318 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5