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

• ChemBase编号: 853358
• 分子式: C15H18F3N7O
• 平均质量: 369.3449296
• 单一同位素质量: 369.15249289
• SMILES: c12n(nc(c1)CNc1nc(C(F)(F)F)ccn1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1nccc(n1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C15H18F3N7O/c1-23(2)14(26)24-5-6-25-11(9-24)7-10(22-25)8-20-13-19-4-3-12(21-13)15(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: CVGJNLOAVLEMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72867125
• LogD (pH = 7.4): 0.7293682
• Log P: 0.7293774
• 摩尔折射率: 100.6501 cm^3
• 极化性: 31.891525 Å^3
• 极化表面积: 79.18 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: 0.08
• LOG S: -3.27
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4