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

• ChemBase编号: 472814
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC=C)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: C=CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H29N5O3/c1-5-11-25-22(30)17-9-12-28(13-10-17)20-8-6-7-18-21(20)24(32)29(23(18)31)14-19-15(2)26-27(4)16(19)3/h5-8,17H,1,9-14H2,2-4H3,(H,25,30)
• InChIKey: SUZCCJWLSLFOLS-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-(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(trimethylpyrazol-4-yl)methyl]isoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-allyl-1-{1,3-dioxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.054474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7273227
• LogD (pH = 7.4): 1.7294741
• Log P: 1.7295016
• 摩尔折射率: 136.1608 cm^3
• 极化性: 45.632206 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.87
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6