2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 708943
• 分子式: C12H18N6O2S2
• 平均质量: 342.44032
• 单一同位素质量: 342.09326585
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)N)Cc1cnn(c1)C
• InChI: InChI=1S/C12H18N6O2S2/c1-17-6-9(5-14-17)7-18(3-4-20-2)10(19)8-21-12-16-15-11(13)22-12/h5-6H,3-4,7-8H2,1-2H3,(H2,13,15)
• InChIKey: NVKWGZJJHQZRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: -0.6
• LOG S: -2.5
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 100.2024 cm^3
• 极化性: 32.705784 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.450414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17158233
• LogD (pH = 7.4): -0.17150138
• Log P: -0.17150031