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

• ChemBase编号: 350444
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CN2C(=O)NCC2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)CN1CCNC1=O
• InChI: InChI=1S/C18H23N5O2/c1-13-9-14(2)23(20-13)16-6-4-5-15(10-16)11-21(3)17(24)12-22-8-7-19-18(22)25/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,25)
• InChIKey: QUKBNVKOSJFBHM-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-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.913245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39397123
• LogD (pH = 7.4): 0.39526865
• Log P: 0.39528534
• 摩尔折射率: 96.2794 cm^3
• 极化性: 36.64526 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.62
• LOG S: -3.07
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5