N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 614991
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cc(n3nccc3)ccc2)C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H23N5O2/c1-16-7-8-18(14-20(16)26-12-10-23-22(26)29)21(28)25(2)15-17-5-3-6-19(13-17)27-11-4-9-24-27/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,23,29)
• InChIKey: DPYMNKHFCAXNOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.415276
• LogD (pH = 7.4): 2.4153326
• Log P: 2.4153333
• 摩尔折射率: 112.5286 cm^3
• 极化性: 42.399582 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: 0.94
• LOG S: -2.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5