2-(5-methyl-1H-pyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 688518
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)CC(C1)NC(=O)Cn1nccc1C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cn1nccc1C)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15-9-10-22-25(15)14-20(26)23-18-11-21(27)24(13-18)12-17-7-4-6-16-5-2-3-8-19(16)17/h2-10,18H,11-14H2,1H3,(H,23,26)
• InChIKey: BKUKTHDBMIMINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(5-methyl-1H-pyrazol-1-yl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.214835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4526588
• LogD (pH = 7.4): 1.4529774
• Log P: 1.4529815
• 摩尔折射率: 114.0782 cm^3
• 极化性: 40.572063 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5