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

• ChemBase编号: 449212
• 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)NCc1c(nns1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1snnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-12-15(26-21-19-12)10-18-16(24)11-23-17(25)22(13(2)20-23)9-8-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,18,24)
• InChIKey: DMFNMUCWBKIPJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2401085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3723643
• LogD (pH = 7.4): 1.3723645
• Log P: 1.3723651
• 摩尔折射率: 98.4163 cm^3
• 极化性: 36.969147 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.2
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7