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

• ChemBase编号: 517775
• 分子式: C11H9F3N8O
• 平均质量: 326.2373696
• 单一同位素质量: 326.08514161
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NCc1nnn[nH]1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N8O/c1-5-2-7(11(12,13)14)22-9(17-5)6(3-16-22)10(23)15-4-8-18-20-21-19-8/h2-3H,4H2,1H3,(H,15,23)(H,18,19,20,21)
• InChIKey: YJODOVRCOKTJHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.113072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4914508
• LogD (pH = 7.4): -1.8929523
• Log P: -0.29006186
• 摩尔折射率: 84.3916 cm^3
• 极化性: 25.096014 Å^3
• 极化表面积: 113.75 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: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.01
• 极化表面积: 113.75 Å^2
• 可自由旋转的化学键: 4