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

• ChemBase编号: 619781
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: n12c(nc(cc1NCCSc1n(nnn1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCSc1nnnn1C)c1ccccc1
• InChI: InChI=1S/C17H18N8S/c1-12-10-16-19-14(13-6-4-3-5-7-13)11-15(25(16)21-12)18-8-9-26-17-20-22-23-24(17)2/h3-7,10-11,18H,8-9H2,1-2H3
• InChIKey: CBEGWCXNSZCUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-phenylpyrazolo[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): 2.613131
• LogD (pH = 7.4): 2.613452
• Log P: 2.613456
• 摩尔折射率: 126.5774 cm^3
• 极化性: 39.410015 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: 2.98
• LOG S: -4.42
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 6