2-methyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 818795
• 分子式: C15H14N8
• 平均质量: 306.32526
• 单一同位素质量: 306.13414249
• SMILES: n12c(nc(cc1NCc1nnn[nH]1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C15H14N8/c1-10-7-15-17-12(11-5-3-2-4-6-11)8-14(23(15)20-10)16-9-13-18-21-22-19-13/h2-8,16H,9H2,1H3,(H,18,19,21,22)
• InChIKey: MNPHLFWZZYXAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-5-phenyl-N-(1H-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 4.115838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23228675
• LogD (pH = 7.4): -0.16994423
• Log P: 1.3148525
• 摩尔折射率: 98.7766 cm^3
• 极化性: 32.73015 Å^3
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4