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

• ChemBase编号: 848135
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(nc(c(c1C)CC(=O)NCCSc1[nH]nnc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCSc1[nH]nnc1
• InChI: InChI=1S/C17H20N6OS/c1-12-15(13(2)23(21-12)14-6-4-3-5-7-14)10-16(24)18-8-9-25-17-11-19-22-20-17/h3-7,11H,8-10H2,1-2H3,(H,18,24)(H,19,20,22)
• InChIKey: ARTYBCDWOYBBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.5638866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6227837
• LogD (pH = 7.4): 1.4077631
• Log P: 1.6273293
• 摩尔折射率: 100.5362 cm^3
• 极化性: 38.08719 Å^3
• 极化表面积: 88.49 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: 1.86
• LOG S: -3.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7