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

• ChemBase编号: 686618
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-15-18-17(22-21-15)25-11-16(24)23(2)10-13-9-14(20-19-13)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,18,21,22)
• InChIKey: LNUTYMLMUKTTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7270532
• LogD (pH = 7.4): 2.6717334
• Log P: 2.7278686
• 摩尔折射率: 101.0423 cm^3
• 极化性: 38.840565 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.99
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7