N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 834696
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C14H20N4OS2/c1-9-10(2)17-18(11(9)3)6-13(19)15-5-12-7-21-14(16-12)8-20-4/h7H,5-6,8H2,1-4H3,(H,15,19)
• InChIKey: LYIYGJOVAFFFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.076381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3392544
• LogD (pH = 7.4): 1.3415228
• Log P: 1.3415526
• 摩尔折射率: 98.767 cm^3
• 极化性: 33.30241 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: 1.84
• LOG S: -3.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6