6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 827306
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C14H16N6OS2/c1-9-6-16-12-11(7-17-20(12)8-9)13(21)15-4-3-5-22-14-19-18-10(2)23-14/h6-8H,3-5H2,1-2H3,(H,15,21)
• InChIKey: ZSKDHYQPGYHTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.830201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2091852
• LogD (pH = 7.4): 1.2091894
• Log P: 1.209191
• 摩尔折射率: 103.7976 cm^3
• 极化性: 33.95501 Å^3

Provided by Chembridge

• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.66