2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 490378
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H16F3N5O2/c16-15(17,18)10-1-2-14(25)22(8-10)9-13(24)20-6-11-5-12-7-19-3-4-23(12)21-11/h1-2,5,8,19H,3-4,6-7,9H2,(H,20,24)
• InChIKey: KRMCGFSCGMSPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.003698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8112617
• LogD (pH = 7.4): -1.1429483
• Log P: -0.71632683
• 摩尔折射率: 95.1103 cm^3
• 极化性: 30.610762 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.3
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 5