1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 400457
• 分子式: C28H33N5O3S
• 平均质量: 519.65832
• 单一同位素质量: 519.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2sccc2)C)C)CC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H33N5O3S/c1-18-17-19(2)33(29-18)15-14-32-27(35)22-7-5-8-23(25(22)28(32)36)31-12-10-21(11-13-31)26(34)30(4)20(3)24-9-6-16-37-24/h5-9,16-17,20-21H,10-15H2,1-4H3
• InChIKey: PUFWMEXBVJDPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[1-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.350005
• LogD (pH = 7.4): 3.353066
• Log P: 3.353105
• 摩尔折射率: 157.2925 cm^3
• 极化性: 54.208485 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -6.91
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7