3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 588680
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1c([nH]c(n1)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCCc2nnc([nH]2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H31N5O4/c1-34-20-9-8-18(16-21(20)35-2)17-26(14-11-24(33)29-26)13-10-23(32)27-15-12-22-28-25(31-30-22)19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,27,32)(H,29,33)(H,28,30,31)
• InChIKey: NMVDIUWYQIEEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.531722
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5023705
• LogD (pH = 7.4): 1.4998033
• Log P: 1.5026098
• 摩尔折射率: 143.2812 cm^3
• 极化性: 51.271336 Å^3
• 极化表面积: 118.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.09
• LOG S: -3.86
• 极化表面积: 118.23 Å^2
• 可自由旋转的化学键: 9