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

• ChemBase编号: 700355
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)CSc1n(cnn1)C)C
• Canonical SMILES: O=C(NC(c1cn(nc1C)C)C)CSc1nncn1C
• InChI: InChI=1S/C12H18N6OS/c1-8(10-5-18(4)16-9(10)2)14-11(19)6-20-12-15-13-7-17(12)3/h5,7-8H,6H2,1-4H3,(H,14,19)
• InChIKey: LGHLICGJTJVQAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28667355
• LogD (pH = 7.4): -0.28588173
• Log P: -0.28587142
• 摩尔折射率: 91.8353 cm^3
• 极化性: 29.645695 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.61
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5