1-ethyl-4-{[methyl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 504586
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C21H30N4O4/c1-6-25-12-14(7-19(25)26)11-24(2)13-16-10-22-23-20(16)15-8-17(27-3)21(29-5)18(9-15)28-4/h8-10,14H,6-7,11-13H2,1-5H3,(H,22,23)
• InChIKey: LHZXICLXENKCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.443915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0412602
• LogD (pH = 7.4): -0.58430415
• Log P: 1.2681912
• 摩尔折射率: 112.3853 cm^3
• 极化性: 44.215733 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -0.68
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 5