N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 613332
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CN1CCCCCC1=O)C
• InChI: InChI=1S/C21H28N4O3/c1-15(23-20(26)14-24-12-6-4-5-7-21(24)27)19-13-22-25(16(19)2)17-8-10-18(28-3)11-9-17/h8-11,13,15H,4-7,12,14H2,1-3H3,(H,23,26)
• InChIKey: RYJCPCWLSMAYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.844465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6965834
• LogD (pH = 7.4): 1.6966763
• Log P: 1.6966776
• 摩尔折射率: 108.1661 cm^3
• 极化性: 41.784866 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.11
• LOG S: -3.81
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6