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

• ChemBase编号: 419106
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C13H14N6O2S/c1-8-3-14-12-9(4-16-19(12)6-8)13(20)15-5-11-17-10(7-22-2)18-21-11/h3-4,6H,5,7H2,1-2H3,(H,15,20)
• InChIKey: BFSUPALBDBXAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.357294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.034188
• LogD (pH = 7.4): 1.034187
• Log P: 1.0341914
• 摩尔折射率: 94.4502 cm^3
• 极化性: 30.395386 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.29
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5