N-butyl-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 789618
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCCC)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C25H33N5O3/c1-5-6-12-27(3)23(31)18-10-13-29(14-11-18)21-9-7-8-20-22(21)25(33)30(24(20)32)16-19-15-28(4)26-17(19)2/h7-9,15,18H,5-6,10-14,16H2,1-4H3
• InChIKey: ZWFJFODQHATFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-butyl-1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-butyl-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3454437
• LogD (pH = 7.4): 2.346255
• Log P: 2.3462656
• 摩尔折射率: 140.6187 cm^3
• 极化性: 47.79067 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.6
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5