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

• ChemBase编号: 499247
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)CSc1sc(nn1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C14H21N5OS2/c1-5-6-19-10(3)12(9(2)18-19)7-15-13(20)8-21-14-17-16-11(4)22-14/h5-8H2,1-4H3,(H,15,20)
• InChIKey: ZXFFBAXPHIMGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.542662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1278652
• LogD (pH = 7.4): 1.1297772
• Log P: 1.1298016
• 摩尔折射率: 103.543 cm^3
• 极化性: 34.24116 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.09
• LOG S: -2.6
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7