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

• ChemBase编号: 658338
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(C1CC1)Cc1cn(nc1)C)c2)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc2c(c1)C(=O)N(C2=O)C)C1CC1
• InChI: InChI=1S/C18H18N4O3/c1-20-9-11(8-19-20)10-22(13-4-5-13)16(23)12-3-6-14-15(7-12)18(25)21(2)17(14)24/h3,6-9,13H,4-5,10H2,1-2H3
• InChIKey: VXYMMJJMSWSKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83290887
• LogD (pH = 7.4): 0.8329882
• Log P: 0.8329892
• 摩尔折射率: 103.8105 cm^3
• 极化性: 33.663673 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4