2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 334486
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(c(c1C)CC(=O)NCCN1C(=O)NCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCN1CCNC1=O
• InChI: InChI=1S/C18H23N5O2/c1-13-16(14(2)23(21-13)15-6-4-3-5-7-15)12-17(24)19-8-10-22-11-9-20-18(22)25/h3-7H,8-12H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: GNLRPPWOSFROCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.338741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4077202
• LogD (pH = 7.4): 0.4086102
• Log P: 0.408622
• 摩尔折射率: 96.0821 cm^3
• 极化性: 36.64656 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6