N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 665898
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O2/c1-13-11-23-26(12-14-5-4-6-15(22)9-14)20(13)25-19(27)10-18-16-7-2-3-8-17(16)21(28)24-18/h2-9,11,18H,10,12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: WGIUXITUWKGKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.700704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9055412
• LogD (pH = 7.4): 2.905601
• Log P: 2.905602
• 摩尔折射率: 115.3461 cm^3
• 极化性: 38.35996 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5