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

• ChemBase编号: 400311
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(c2sccc2)C)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C)NC(c1cccs1)C
• InChI: InChI=1S/C26H29N5O3S/c1-16(22-10-6-12-35-22)28-24(32)18-7-5-11-30(14-18)21-9-4-8-20-23(21)26(34)31(25(20)33)15-19-13-27-29(3)17(19)2/h4,6,8-10,12-13,16,18H,5,7,11,14-15H2,1-3H3,(H,28,32)
• InChIKey: GRBUVKJMDBUDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0764432
• LogD (pH = 7.4): 3.0767148
• Log P: 3.0767186
• 摩尔折射率: 148.1739 cm^3
• 极化性: 50.534508 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: 3.87
• LOG S: -6.72
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6