N-(2-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 853727
• 分子式: C17H15F3N6O2
• 平均质量: 392.3352096
• 单一同位素质量: 392.12085841
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NCCNC(=O)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6O2/c1-10-7-13(17(18,19)20)26-14(25-10)12(9-24-26)16(28)23-6-5-22-15(27)11-3-2-4-21-8-11/h2-4,7-9H,5-6H2,1H3,(H,22,27)(H,23,28)
• InChIKey: PIBZWHJPYWMUSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30976897
• LogD (pH = 7.4): 0.31480706
• Log P: 0.31487355
• 摩尔折射率: 104.0986 cm^3
• 极化性: 33.540806 Å^3
• 极化表面积: 101.28 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.1
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 6