N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 523778
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(n(nc1C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-16(14(2)23(3)22-13)9-10-19(25)21-15-11-20(26)24(12-15)17-7-5-6-8-18(17)27-4/h5-8,15H,9-12H2,1-4H3,(H,21,25)
• InChIKey: WYACTZVRXMDPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.24089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9725024
• LogD (pH = 7.4): 0.97499084
• Log P: 0.9750227
• 摩尔折射率: 113.6717 cm^3
• 极化性: 39.11857 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6