N,N,2-trimethyl-7-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 395864
• 分子式: C15H17F3N6O2
• 平均质量: 370.3296896
• 单一同位素质量: 370.13650847
• SMILES: c1(n2c(nc1C)CN(C(=O)c1cc(n[nH]1)C(F)(F)F)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N6O2/c1-8-12(14(26)22(2)3)24-5-4-23(7-11(24)19-8)13(25)9-6-10(21-20-9)15(16,17)18/h6H,4-5,7H2,1-3H3,(H,20,21)
• InChIKey: PCYKQQFMLCLGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: N,N,2-trimethyl-7-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: N,N,2-trimethyl-7-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.33016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17967094
• LogD (pH = 7.4): -0.20742075
• Log P: -0.16019344
• 摩尔折射率: 87.2593 cm^3
• 极化性: 30.900278 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.91
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3