7-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 413046
• 分子式: C12H14N8OS
• 平均质量: 318.35756
• 单一同位素质量: 318.10112811
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCCSc1nnnn1C
• InChI: InChI=1S/C12H14N8OS/c1-8-9(7-14-10-3-4-15-20(8)10)11(21)13-5-6-22-12-16-17-18-19(12)2/h3-4,7H,5-6H2,1-2H3,(H,13,21)
• InChIKey: DIWULIVBJAIQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16078047
• LogD (pH = 7.4): 0.16081811
• Log P: 0.16081879
• 摩尔折射率: 106.8994 cm^3
• 极化性: 30.288576 Å^3
• 极化表面积: 102.89 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: 0.17
• LOG S: -2.98
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5