4-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 773197
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2ncnn2C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H20N6O2/c1-11-3-4-12(9-13(11)22-8-7-18-16(22)24)15(23)17-6-5-14-19-10-20-21(14)2/h3-4,9-10H,5-8H2,1-2H3,(H,17,23)(H,18,24)
• InChIKey: ZAUPMJQPURWLEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15725559
• LogD (pH = 7.4): 0.157357
• Log P: 0.15735832
• 摩尔折射率: 101.3741 cm^3
• 极化性: 33.07305 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.2
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5