1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 599189
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC(CO)(C)C)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C)(C)C
• InChI: InChI=1S/C25H33N5O4/c1-15-19(16(2)28(5)27-15)13-30-23(33)18-7-6-8-20(21(18)24(30)34)29-11-9-17(10-12-29)22(32)26-25(3,4)14-31/h6-8,17,31H,9-14H2,1-5H3,(H,26,32)
• InChIKey: XDKPZMKWSYIFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(trimethylpyrazol-4-yl)methyl]isoindol-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxy-1,1-dimethylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5433655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0031224
• LogD (pH = 7.4): 1.0052739
• Log P: 1.0053014
• 摩尔折射率: 142.3474 cm^3
• 极化性: 48.360897 Å^3
• 极化表面积: 107.77 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: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.59
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 6