N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 327917
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(11-16-9-17(13-26-2)21-20-16)19(25)12-23-10-15(8-18(23)24)14-6-4-3-5-7-14/h3-7,9,15H,8,10-13H2,1-2H3,(H,20,21)
• InChIKey: FWCSPINOFFOXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.77604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16710512
• LogD (pH = 7.4): 0.16712496
• Log P: 0.16714326
• 摩尔折射率: 98.6438 cm^3
• 极化性: 37.536945 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7