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

• ChemBase编号: 431573
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(c(c2)N2CCNC2=O)C)nnc1C
• InChI: InChI=1S/C18H24N6O2S/c1-4-23-13(3)21-22-18(23)27-10-8-19-16(25)14-6-5-12(2)15(11-14)24-9-7-20-17(24)26/h5-6,11H,4,7-10H2,1-3H3,(H,19,25)(H,20,26)
• InChIKey: CHQMBONERDZECT-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}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.818495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86004263
• LogD (pH = 7.4): 0.86048955
• Log P: 0.86049527
• 摩尔折射率: 108.439 cm^3
• 极化性: 39.747135 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: 0.99
• LOG S: -2.88
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7