N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 381790
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NC(c1cn(nc1C)C)C)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H30N4O2/c1-17(22-16-29(3)28-18(22)2)26-23(30)11-13-25(14-12-24(31)27-25)15-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,16-17H,11-15H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: AAIMURBMLFXUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.248214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5265284
• LogD (pH = 7.4): 2.527198
• Log P: 2.5272067
• 摩尔折射率: 132.4197 cm^3
• 极化性: 47.863113 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.43
• LOG S: -4.23
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7