2-(4-benzyl-3-methyl-5-oxo-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: 499085
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1c(nns1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H20N6O2S/c1-12-15(26-20-18-12)10-21(3)16(24)11-23-17(25)22(13(2)19-23)9-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3
• InChIKey: YVXDOAUOLUPQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-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-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-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: 15.554641
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3073791
• LogD (pH = 7.4): 1.30738
• Log P: 1.30738
• 摩尔折射率: 98.558 cm^3
• 极化性: 36.967106 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: -0.16
• LOG S: -3.09
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6