5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 425842
• 分子式: C15H18N6OS2
• 平均质量: 362.47302
• 单一同位素质量: 362.09835123
• SMILES: c12n(ncc1C(=O)NCCCSc1sc(nn1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C15H18N6OS2/c1-9-7-10(2)21-13(18-9)12(8-17-21)14(22)16-5-4-6-23-15-20-19-11(3)24-15/h7-8H,4-6H2,1-3H3,(H,16,22)
• InChIKey: VKCAMAPTYIISSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-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

• Acid pKa: 12.824299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0266938
• LogD (pH = 7.4): 1.0266995
• Log P: 1.0267011
• 摩尔折射率: 108.4976 cm^3
• 极化性: 35.70924 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6