5-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 541558
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NCCNc1cccnc1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-10-7-13(16(17,18)19)25-14(24-10)12(9-23-25)15(26)22-6-5-21-11-3-2-4-20-8-11/h2-4,7-9,21H,5-6H2,1H3,(H,22,26)
• InChIKey: KZRZFPMAQOCHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43687102
• LogD (pH = 7.4): 0.7079521
• Log P: 0.71333534
• 摩尔折射率: 100.3173 cm^3
• 极化性: 31.75644 Å^3
• 极化表面积: 84.21 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6