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

• ChemBase编号: 583088
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(N2C(=O)NCC2)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cccc(c2)N2CCNC2=O)nnc1C
• InChI: InChI=1S/C17H22N6O2S/c1-3-22-12(2)20-21-17(22)26-10-8-18-15(24)13-5-4-6-14(11-13)23-9-7-19-16(23)25/h4-6,11H,3,7-10H2,1-2H3,(H,18,24)(H,19,25)
• InChIKey: HNBRJLLAZOCWFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.586955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3466213
• LogD (pH = 7.4): 0.34706813
• Log P: 0.34707385
• 摩尔折射率: 103.3978 cm^3
• 极化性: 37.98804 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7