2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 331781
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)NC(c1c(n(nc1)c1ncccc1)C)C)c2)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C21H19N5O3/c1-12(17-11-23-26(13(17)2)18-6-4-5-9-22-18)24-19(27)14-7-8-15-16(10-14)21(29)25(3)20(15)28/h4-12H,1-3H3,(H,24,27)
• InChIKey: BEMTUTHKTNWVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1,3-dioxoisoindole-5-carboxamide
• 别名: 2-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1,3-dioxo-5-isoindolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.84035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7945017
• LogD (pH = 7.4): 1.7946268
• Log P: 1.7946285
• 摩尔折射率: 108.886 cm^3
• 极化性: 39.391403 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.6
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4