N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 474528
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1ccc(c(c1)N1CCNC1=O)C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-5-6-16(10-17(12)23-8-7-20-19(23)26)18(25)21-11-15(4)24-14(3)9-13(2)22-24/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,20,26)(H,21,25)
• InChIKey: MHPSWTJRANXLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.8060055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3556641
• LogD (pH = 7.4): 1.3584177
• Log P: 1.358453
• 摩尔折射率: 111.81 cm^3
• 极化性: 37.519676 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5