N-{2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 439941
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-16(17-20-10-12-22(17)11-9-19-14(2)24)18(25)23(21(13)3)15-7-5-4-6-8-15/h4-8,10,12H,9,11H2,1-3H3,(H,19,24)
• InChIKey: YLBCIGWQMPYWAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3894373
• LogD (pH = 7.4): 0.39164513
• Log P: 0.39167336
• 摩尔折射率: 95.5912 cm^3
• 极化性: 35.958206 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.51
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 5