N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 836389
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(nc(cs1)C)SCC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CSc1scc(n1)C
• InChI: InChI=1S/C13H18N4OS2/c1-10-8-19-13(15-10)20-9-12(18)16(2)5-4-11-6-14-17(3)7-11/h6-8H,4-5,9H2,1-3H3
• InChIKey: ZNRMUOZULAGXEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.792416
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3237872
• LogD (pH = 7.4): 1.3239274
• Log P: 1.3239292
• 摩尔折射率: 94.2089 cm^3
• 极化性: 31.554296 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6