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

• ChemBase编号: 417552
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)CCCN1C(=O)CCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CCCN1CCCC1=O
• InChI: InChI=1S/C24H28N4O2/c1-17(26-23(29)12-6-14-27-15-7-13-24(27)30)21-16-25-28(18(21)2)22-11-5-9-19-8-3-4-10-20(19)22/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,26,29)
• InChIKey: SBWXSXHNMLJFRF-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}-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.608776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4802692
• LogD (pH = 7.4): 2.480361
• Log P: 2.4803622
• 摩尔折射率: 118.4055 cm^3
• 极化性: 46.79282 Å^3
• 极化表面积: 67.23 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: 2.91
• LOG S: -4.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7