2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 840848
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1cn(nc1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-11-15(22-13-24)6-7-26-12-18-16(4-3-5-17(18)20(26)28)19(27)21-8-14-9-23-25(2)10-14/h3-5,9-11,13H,6-8,12H2,1-2H3,(H,21,27)
• InChIKey: KXQGZPIUQZPBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3245019
• LogD (pH = 7.4): 0.3596585
• Log P: 0.39727888
• 摩尔折射率: 117.6168 cm^3
• 极化性: 38.984875 Å^3
• 极化表面积: 85.05 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: -1.08
• LOG S: -2.35
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6