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

• ChemBase编号: 616082
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nnn[nH]1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCc1[nH]nnn1)c1ccccc1
• InChI: InChI=1S/C16H16N8/c1-10-11(2)21-24-15(17-9-14-19-22-23-20-14)8-13(18-16(10)24)12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3,(H,19,20,22,23)
• InChIKey: RGZNXMYHZYJXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.115623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7457167
• LogD (pH = 7.4): 0.34347722
• Log P: 1.8407146
• 摩尔折射率: 103.8178 cm^3
• 极化性: 34.4906 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: 1.98
• LOG S: -3.23
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4