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

• ChemBase编号: 332174
• 分子式: C13H20N6O2S
• 平均质量: 324.4019
• 单一同位素质量: 324.13684491
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1[nH]nc(n1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H20N6O2S/c1-10-15-13(17-16-10)22-9-12(20)19(4-5-21-3)8-11-6-14-18(2)7-11/h6-7H,4-5,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: CEOLHNCREIBRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3029792
• LogD (pH = 7.4): 0.2546974
• Log P: 0.30372736
• 摩尔折射率: 98.1834 cm^3
• 极化性: 32.274853 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.15
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8