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

• ChemBase编号: 857471
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc(n[nH]2)c2ccccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-14-7-8-16(11-19(14)26-10-9-22-21(26)28)20(27)23-13-17-12-18(25-24-17)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: VUUDGJPJJNDXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.039377
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3629696
• LogD (pH = 7.4): 2.3630977
• Log P: 2.3630996
• 摩尔折射率: 107.5993 cm^3
• 极化性: 41.236862 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5