N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 480187
• 分子式: C15H12F3N5O
• 平均质量: 335.2838896
• 单一同位素质量: 335.09939469
• SMILES: n12c(C(=O)NCc3nc(C(F)(F)F)cc(n3)C)cccc1ccn2
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc3n2ncc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N5O/c1-9-7-12(15(16,17)18)22-13(21-9)8-19-14(24)11-4-2-3-10-5-6-20-23(10)11/h2-7H,8H2,1H3,(H,19,24)
• InChIKey: QPDMGVAPLHFTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.375444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2453396
• LogD (pH = 7.4): 2.245401
• Log P: 2.2454016
• 摩尔折射率: 90.8113 cm^3
• 极化性: 29.375446 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.03
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3