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

• ChemBase编号: 702930
• 分子式: C12H16N8S
• 平均质量: 304.37404
• 单一同位素质量: 304.12186355
• SMILES: n12c(nc(cc1NCCSc1n(nnn1)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCSc2nnnn2C)n2c(n1)ccn2
• InChI: InChI=1S/C12H16N8S/c1-3-9-8-11(20-10(15-9)4-5-14-20)13-6-7-21-12-16-17-18-19(12)2/h4-5,8,13H,3,6-7H2,1-2H3
• InChIKey: AGQQHQAYSANXMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2808678
• LogD (pH = 7.4): 1.2809156
• Log P: 1.2809162
• 摩尔折射率: 106.4401 cm^3
• 极化性: 30.360853 Å^3
• 极化表面积: 85.82 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: 1.69
• LOG S: -2.86
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 6