N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 552596
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-28-15-8-6-13(7-9-15)20-14(12-23-25-20)11-22-19(26)10-18-16-4-2-3-5-17(16)21(27)24-18/h2-9,12,18H,10-11H2,1H3,(H,22,26)(H,23,25)(H,24,27)
• InChIKey: IATGOVHCLAGJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.029717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8942169
• LogD (pH = 7.4): 1.8943459
• Log P: 1.8943475
• 摩尔折射率: 105.2882 cm^3
• 极化性: 40.8602 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 1.85
• LOG S: -3.53
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6