1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 614037
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(=C)C)CC)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C)CC(=C)C
• InChI: InChI=1S/C26H33N5O3/c1-6-29(14-17(2)3)24(32)19-10-12-30(13-11-19)22-9-7-8-21-23(22)26(34)31(25(21)33)16-20-15-28(5)27-18(20)4/h7-9,15,19H,2,6,10-14,16H2,1,3-5H3
• InChIKey: KWXOBCNCJIMZFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.352963
• LogD (pH = 7.4): 2.3537753
• Log P: 2.3537855
• 摩尔折射率: 144.9384 cm^3
• 极化性: 49.383167 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: 2.81
• LOG S: -5.53
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6