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

• ChemBase编号: 618271
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H21N5O2S2/c1-9-14(11(3)21)10(2)20(19-9)8-13(22)16-6-5-7-23-15-18-17-12(4)24-15/h5-8H2,1-4H3,(H,16,22)
• InChIKey: RIQAOEMWTSLWLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.384483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15235718
• LogD (pH = 7.4): 0.15287559
• Log P: 0.15288225
• 摩尔折射率: 108.9166 cm^3
• 极化性: 36.258904 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.96
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 8