N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide

• ChemBase编号: 743881
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C15H24N6OS/c1-6-12-16-14(20-19-12)23-9-13(22)21(5)8-10-7-11(18-17-10)15(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18)(H,16,19,20)
• InChIKey: YIXYEBDWPGAWNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.06
• LOG S: -3.41
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 94.7222 cm^3
• 极化性: 35.213974 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
• Acid pKa: 8.24633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.886748
• LogD (pH = 7.4): 2.831968
• Log P: 2.8880773