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

• ChemBase编号: 820655
• 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(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C21H30N4O4/c1-13(2)25(12-16-6-7-19(26)23-16)11-15-10-22-24-20(15)14-8-17(27-3)21(29-5)18(9-14)28-4/h8-10,13,16H,6-7,11-12H2,1-5H3,(H,22,24)(H,23,26)
• InChIKey: QPKNGHOKJQJEIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3146352
• LogD (pH = 7.4): 0.30100268
• Log P: 1.8609042
• 摩尔折射率: 111.5684 cm^3
• 极化性: 44.215733 Å^3
• 极化表面积: 88.71 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: 2
• Log P: 1.34
• LOG S: -0.72
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5