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

• ChemBase编号: 616620
• 分子式: C13H14N6OS2
• 平均质量: 334.41986
• 单一同位素质量: 334.0670511
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C13H14N6OS2/c1-9-16-17-13(22-9)21-7-3-5-15-12(20)10-8-11-14-4-2-6-19(11)18-10/h2,4,6,8H,3,5,7H2,1H3,(H,15,20)
• InChIKey: LBSKDZSSMRLKLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.081617
• LogD (pH = 7.4): 1.0816197
• Log P: 1.0816199
• 摩尔折射率: 98.3844 cm^3
• 极化性: 32.201515 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: 0.65
• LOG S: -2.19
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6