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

• ChemBase编号: 340589
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(cn(nc1)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnn(c1)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-27(16-19-15-25-28(2)17-19)23(30)10-12-24(11-9-22(29)26-24)14-18-7-8-20-5-3-4-6-21(20)13-18/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,26,29)
• InChIKey: DPCRTFLRFDPDEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.202857
• LogD (pH = 7.4): 2.2029364
• Log P: 2.2029376
• 摩尔折射率: 128.3061 cm^3
• 极化性: 46.100353 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: 2.03
• LOG S: -3.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7