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

• ChemBase编号: 713943
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1c(nns1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1nc(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S/c1-11-14(25-19-17-11)9-20(3)15(23)10-21-16(24)22(12(2)18-21)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3
• InChIKey: MQPHGBFZFIPNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-methyl-2-(3-methyl-5-oxo-4-phenyl-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: 15.554199
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2408644
• LogD (pH = 7.4): 1.2408653
• Log P: 1.2408653
• 摩尔折射率: 93.723 cm^3
• 极化性: 35.12415 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.97
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5