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

• ChemBase编号: 854149
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CSc1scc(n1)C)C
• InChI: InChI=1S/C14H20N4OS2/c1-5-18-11(4)12(10(3)17-18)6-15-13(19)8-21-14-16-9(2)7-20-14/h7H,5-6,8H2,1-4H3,(H,15,19)
• InChIKey: LIVKHYVRSWLGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4973463
• LogD (pH = 7.4): 1.4993063
• Log P: 1.4993314
• 摩尔折射率: 99.047 cm^3
• 极化性: 33.23202 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6