N,N-dimethyl-2-[(4,4,4-trifluorobutanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 779136
• 分子式: C14H20F3N5O2
• 平均质量: 347.3361096
• 单一同位素质量: 347.15690957
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)CCC(F)(F)F
• InChI: InChI=1S/C14H20F3N5O2/c1-20(2)13(24)21-5-6-22-11(9-21)7-10(19-22)8-18-12(23)3-4-14(15,16)17/h7H,3-6,8-9H2,1-2H3,(H,18,23)
• InChIKey: LPVSVKQPUHLFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.5601 cm^3
• 极化性: 29.729162 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.741347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20699492
• LogD (pH = 7.4): -0.20696935
• Log P: -0.20696725

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.56