N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 858031
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)CCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CN1CCCC1=O
• InChI: InChI=1S/C22H24N4O2/c1-15(24-21(27)14-25-12-6-11-22(25)28)19-13-23-26(16(19)2)20-10-5-8-17-7-3-4-9-18(17)20/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: GYDKKVJWKYLNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.192483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9545953
• LogD (pH = 7.4): 1.954687
• Log P: 1.9546883
• 摩尔折射率: 108.9511 cm^3
• 极化性: 43.102657 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: 2.3
• LOG S: -3.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5