2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 707882
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N(Cc1c(nns1)C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N(Cc1snnc1C)C)c1ccccc1
• InChI: InChI=1S/C17H20N6O2S/c1-4-22-16(13-8-6-5-7-9-13)19-23(17(22)25)11-15(24)21(3)10-14-12(2)18-20-26-14/h5-9H,4,10-11H2,1-3H3
• InChIKey: DRHKOSWMWCCGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.5541315
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7938883
• LogD (pH = 7.4): 1.7938893
• Log P: 1.7938893
• 摩尔折射率: 99.3645 cm^3
• 极化性: 36.955044 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6