2,7-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 681897
• 分子式: C11H12N8O
• 平均质量: 272.26598
• 单一同位素质量: 272.11340704
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nnn[nH]1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C11H12N8O/c1-6-3-10-13-8(4-7(2)19(10)16-6)11(20)12-5-9-14-17-18-15-9/h3-4H,5H2,1-2H3,(H,12,20)(H,14,15,17,18)
• InChIKey: RTUXUJVKXOLXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1138625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7039323
• LogD (pH = 7.4): -2.1053894
• Log P: -0.5871098
• 摩尔折射率: 83.3181 cm^3
• 极化性: 25.392118 Å^3
• 极化表面积: 113.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.9
• 极化表面积: 113.75 Å^2
• 可自由旋转的化学键: 3