1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 386623
• 分子式: C31H37N5O4
• 平均质量: 543.65658
• 单一同位素质量: 543.28455469
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)(C)C
• InChI: InChI=1S/C31H37N5O4/c1-20(24-17-25(33-32-24)21-11-7-6-8-12-21)34(4)28(37)22-13-10-16-35(18-22)26-15-9-14-23-27(26)30(39)36(29(23)38)19-31(2,3)40-5/h6-9,11-12,14-15,17,20,22H,10,13,16,18-19H2,1-5H3,(H,32,33)
• InChIKey: CNACAMIEHQLFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.472961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7907841
• LogD (pH = 7.4): 3.7908297
• Log P: 3.7908666
• 摩尔折射率: 155.8695 cm^3
• 极化性: 59.559258 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.27
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 7