N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 509684
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CN2C(=O)CCC2C)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)CN1C(C)CCC1=O
• InChI: InChI=1S/C20H26N4O2/c1-14-10-16(3)24(21-14)18-7-5-6-17(11-18)12-22(4)20(26)13-23-15(2)8-9-19(23)25/h5-7,10-11,15H,8-9,12-13H2,1-4H3
• InChIKey: OTOVPSSHJBBMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.454668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3189435
• LogD (pH = 7.4): 1.3202412
• Log P: 1.3202578
• 摩尔折射率: 101.9891 cm^3
• 极化性: 39.18622 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5