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

• ChemBase编号: 456406
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCn2nccc2)C)CC1)Cc1sccc1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)CCn1cccn1
• InChI: InChI=1S/C25H27N5O3S/c1-27(14-15-29-11-4-10-26-29)23(31)18-8-12-28(13-9-18)21-7-2-6-20-22(21)25(33)30(24(20)32)17-19-5-3-16-34-19/h2-7,10-11,16,18H,8-9,12-15,17H2,1H3
• InChIKey: CXASXKJRGOYVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6053452
• LogD (pH = 7.4): 2.6055954
• Log P: 2.6055984
• 摩尔折射率: 143.1325 cm^3
• 极化性: 48.858215 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: 3.15
• LOG S: -5.11
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7